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

• ChemBase编号: 593742
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C22H25N5O2/c1-3-26(11-12-28)21(29)19-14-24-27(15(19)2)22-23-13-17-9-6-8-16-7-4-5-10-18(16)20(17)25-22/h4-5,7,10,13-14,28H,3,6,8-9,11-12H2,1-2H3
• InChIKey: PHKQEIQUQOFPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0193517
• LogD (pH = 7.4): 3.0193608
• Log P: 3.019361
• 摩尔折射率: 113.7378 cm^3
• 极化性: 43.128777 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: 2.73
• LOG S: -4.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4