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

• ChemBase编号: 502622
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C23H25N5O/c1-14(2)26-22(29)19-13-25-28(21(19)16-10-11-16)23-24-12-17-8-5-7-15-6-3-4-9-18(15)20(17)27-23/h3-4,6,9,12-14,16H,5,7-8,10-11H2,1-2H3,(H,26,29)
• InChIKey: PRCILVNPQSCRHG-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-(propan-2-yl)-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-isopropylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.326124
• LogD (pH = 7.4): 4.326131
• Log P: 4.3261313
• 摩尔折射率: 114.161 cm^3
• 极化性: 43.6274 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3