1-(propan-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 371155
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cn(nc1)C(C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cnn(c2)C(C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H24N4O/c1-11(2)23-10-16(9-21-23)19(24)20-8-15-6-12(3)7-17-13(4)14(5)22-18(15)17/h6-7,9-11,22H,8H2,1-5H3,(H,20,24)
• InChIKey: YEAUAAUAPOEKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3611355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2984324
• LogD (pH = 7.4): 3.2984438
• Log P: 3.2984445
• 摩尔折射率: 109.0351 cm^3
• 极化性: 37.35193 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.55
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4