2-[3-({[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 791067
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(n(nc1C)CCC)C)C)CC(=O)N
• Canonical SMILES: CCCn1nc(c(c1C)CNCc1c(C)n(c2c1cccc2)CC(=O)N)C
• InChI: InChI=1S/C21H29N5O/c1-5-10-26-16(4)18(14(2)24-26)11-23-12-19-15(3)25(13-21(22)27)20-9-7-6-8-17(19)20/h6-9,23H,5,10-13H2,1-4H3,(H2,22,27)
• InChIKey: VSLIVPSGFKVRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.058905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9089167
• LogD (pH = 7.4): 0.62063617
• Log P: 2.0872297
• 摩尔折射率: 120.8755 cm^3
• 极化性: 42.773922 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: 1.83
• LOG S: -3.44
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 8