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

• ChemBase编号: 429409
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(Cn2nccc2)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H25N5O/c1-17-21(20-9-4-5-10-22(20)28(17)16-23(24)29)14-25-13-18-7-2-3-8-19(18)15-27-12-6-11-26-27/h2-12,25H,13-16H2,1H3,(H2,24,29)
• InChIKey: JHWDCFVDJAQDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.1768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.53576523
• LogD (pH = 7.4): 0.71055615
• Log P: 2.601441
• 摩尔折射率: 126.4743 cm^3
• 极化性: 45.177773 Å^3
• 极化表面积: 77.87 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: 2
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 8