N-cyclohexyl-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 498666
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H28N4O/c1-15-9-10-20-19(11-15)16(2)21(24-20)22(27)26(18-7-5-4-6-8-18)14-17-12-23-25(3)13-17/h9-13,18,24H,4-8,14H2,1-3H3
• InChIKey: FBGXOQYDTVBOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2683673
• LogD (pH = 7.4): 4.2684464
• Log P: 4.268448
• 摩尔折射率: 120.5064 cm^3
• 极化性: 42.235188 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4