N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 792973
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H26N4O/c1-13-5-6-14(2)21-20(13)18(15(3)23-21)9-19(26)25(17-7-8-17)12-16-10-22-24(4)11-16/h5-6,10-11,17,23H,7-9,12H2,1-4H3
• InChIKey: NZGBSYQJXXVCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.194387
• LogD (pH = 7.4): 3.1944664
• Log P: 3.1944675
• 摩尔折射率: 116.027 cm^3
• 极化性: 40.52081 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: 2.39
• LOG S: -3.8
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5