2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase编号: 323827
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1n2c(nn1)CCC2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H22N6O/c1-10(2)14-16-6-8-20(14)11(3)15(22)17-9-13-19-18-12-5-4-7-21(12)13/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,17,22)
• InChIKey: SMJNZEWOIRTWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.80575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7500929
• LogD (pH = 7.4): 0.068349496
• Log P: 0.20098136
• 摩尔折射率: 84.1923 cm^3
• 极化性: 31.359787 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.47
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5