2-[3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 533293
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cn(nc1)C)CC(C)C)CC(=O)N
• Canonical SMILES: CC(CN(Cc1cn(c2c1cccc2)CC(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O/c1-15(2)9-24(11-16-8-22-23(3)10-16)12-17-13-25(14-20(21)26)19-7-5-4-6-18(17)19/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,21,26)
• InChIKey: MOXNHIMGLCWMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-(3-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}indol-1-yl)acetamide
• 别名: 2-[3-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.877571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94041324
• LogD (pH = 7.4): 0.6069413
• Log P: 2.3047576
• 摩尔折射率: 115.7509 cm^3
• 极化性: 41.172867 Å^3
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.85
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 8