5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 704647
• 分子式: C29H36N6O2
• 平均质量: 500.63514
• 单一同位素质量: 500.28997442
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)CCOC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C29H36N6O2/c1-37-16-15-34-13-11-20(12-14-34)17-30-28(36)25-19-32-35(27(25)22-9-10-22)29-31-18-23-7-4-6-21-5-2-3-8-24(21)26(23)33-29/h2-3,5,8,18-20,22H,4,6-7,9-17H2,1H3,(H,30,36)
• InChIKey: GPGXESSLKXXDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81802845
• LogD (pH = 7.4): 2.4339683
• Log P: 3.9931796
• 摩尔折射率: 146.3062 cm^3
• 极化性: 56.164635 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.56
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7