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

• ChemBase编号: 414105
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H28N4O/c1-13-10-14(2)19-18(11-13)17(5)20(22-19)21(26)24(6)8-7-9-25-16(4)12-15(3)23-25/h10-12,22H,7-9H2,1-6H3
• InChIKey: FCXPISVXXBLIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.447678
• LogD (pH = 7.4): 3.4506989
• Log P: 3.4507377
• 摩尔折射率: 118.6164 cm^3
• 极化性: 40.969524 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5