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

• ChemBase编号: 441471
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(n2nccc2)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1n1cccn1
• InChI: InChI=1S/C22H23N5O/c1-16-19(18-8-3-5-10-21(18)26(16)15-22(23)28)14-24-13-17-7-2-4-9-20(17)27-12-6-11-25-27/h2-12,24H,13-15H2,1H3,(H2,23,28)
• InChIKey: AXDWAPKVJJTYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.309639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61050695
• LogD (pH = 7.4): 0.6062746
• Log P: 2.5349264
• 摩尔折射率: 111.32 cm^3
• 极化性: 44.11476 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: 2.28
• LOG S: -3.87
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7