2-[2-methyl-3-({[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 557689
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCc1n(nc(c1)c1ccccc1)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-16-20(19-10-6-7-11-22(19)28(16)15-23(24)29)14-25-13-18-12-21(26-27(18)2)17-8-4-3-5-9-17/h3-12,25H,13-15H2,1-2H3,(H2,24,29)
• InChIKey: MHZTVKMMXDCFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[(2-methyl-5-phenylpyrazol-3-yl)methyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.041132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01536571
• LogD (pH = 7.4): 1.684095
• Log P: 2.8300447
• 摩尔折射率: 126.5034 cm^3
• 极化性: 46.583164 Å^3
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.1
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7