5-amino-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 751532
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cc([nH]n1)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2n[nH]c(c2)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-12-8-15(11-23-21(27)17-10-18(22)26-25-17)20-16(9-12)13(2)19(24-20)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3,(H,23,27)(H3,22,25,26)
• InChIKey: KFBCBHWYEZUVNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767726
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.415175
• LogD (pH = 7.4): 3.4134521
• Log P: 3.415266
• 摩尔折射率: 108.0974 cm^3
• 极化性: 42.260254 Å^3
• 极化表面积: 99.59 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: 4
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4