2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 775544
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(nnc1CCC2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H22N6O/c24-17(19-12-15-21-20-14-6-4-10-23(14)15)16(22-8-1-2-9-22)13-5-3-7-18-11-13/h3,5,7,11,16H,1-2,4,6,8-10,12H2,(H,19,24)
• InChIKey: BSJFKUDKIXPKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.631472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0230143
• LogD (pH = 7.4): -0.6481949
• Log P: -0.4980977
• 摩尔折射率: 91.8769 cm^3
• 极化性: 34.500282 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5