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-methylpiperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 365708
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CN1CCC(CC1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C27H32N6O/c1-32-13-11-18(12-14-32)15-28-26(34)23-17-30-33(25(23)20-9-10-20)27-29-16-21-7-4-6-19-5-2-3-8-22(19)24(21)31-27/h2-3,5,8,16-18,20H,4,6-7,9-15H2,1H3,(H,28,34)
• InChIKey: ZYNCWTQYERTNDE-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-methylpiperidin-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-methylpiperidin-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-methyl-4-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.47

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.488068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78715277
• LogD (pH = 7.4): 2.3251777
• Log P: 4.040155
• 摩尔折射率: 135.2627 cm^3
• 极化性: 51.795296 Å^3
• 极化表面积: 75.94 Å^2