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

• ChemBase编号: 722068
• 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(n[nH]c1)c1ccccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-19(18-9-5-6-10-20(18)27(15)14-21(23)28)13-24-11-17-12-25-26-22(17)16-7-3-2-4-8-16/h2-10,12,24H,11,13-14H2,1H3,(H2,23,28)(H,25,26)
• InChIKey: XSTYBULEVFVNOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47044
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.32417592
• LogD (pH = 7.4): 1.0015602
• Log P: 2.7863674
• 摩尔折射率: 111.4099 cm^3
• 极化性: 44.82048 Å^3
• 极化表面积: 88.73 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: 3
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7