N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 581989
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CCCc1c(C)[nH]nc1C
• InChI: InChI=1S/C21H28N4O/c1-12-9-10-13(2)19-18(12)14(3)20(22-19)21(26)25(6)11-7-8-17-15(4)23-24-16(17)5/h9-10,22H,7-8,11H2,1-6H3,(H,23,24)
• InChIKey: UJACUVBVCGCFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16473
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9196389
• LogD (pH = 7.4): 3.9230404
• Log P: 3.923084
• 摩尔折射率: 108.4146 cm^3
• 极化性: 40.96866 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.34
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5