N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 521213
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-15(2)25(23-14)13-21(7-8-21)12-22-20(26)19-10-16-5-6-17(27-4)11-18(16)24(19)3/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,22,26)
• InChIKey: ATXBHVHBMOLDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.934237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.257728
• LogD (pH = 7.4): 2.2607133
• Log P: 2.2607515
• 摩尔折射率: 116.9131 cm^3
• 极化性: 41.051933 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6