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

• ChemBase编号: 622106
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C23H25N5O2/c1-27(11-12-29)22(30)19-14-25-28(21(19)16-9-10-16)23-24-13-17-7-4-6-15-5-2-3-8-18(15)20(17)26-23/h2-3,5,8,13-14,16,29H,4,6-7,9-12H2,1H3
• InChIKey: DGSZDHXSHSJNLN-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-(2-hydroxyethyl)-N-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-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0863154
• LogD (pH = 7.4): 3.086322
• Log P: 3.0863223
• 摩尔折射率: 116.1826 cm^3
• 极化性: 44.240547 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.25
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5