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

• ChemBase编号: 398559
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2n(C)nc(c2Cl)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H21ClN4O/c1-9-6-13(16-14(7-9)10(2)11(3)21-16)8-20-18(24)17-15(19)12(4)22-23(17)5/h6-7,21H,8H2,1-5H3,(H,20,24)
• InChIKey: RXSVWAIHHODLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1804538
• LogD (pH = 7.4): 3.1804767
• Log P: 3.1804774
• 摩尔折射率: 109.1415 cm^3
• 极化性: 37.33233 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3