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

• ChemBase编号: 456910
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(nnc1CCC2)CNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H25N5O/c22-15(16(7-1-2-8-16)20-9-3-4-10-20)17-12-14-19-18-13-6-5-11-21(13)14/h1-12H2,(H,17,22)
• InChIKey: BNHJKGNHJQLQGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6201208
• LogD (pH = 7.4): -0.899191
• Log P: 0.36599436
• 摩尔折射率: 86.1289 cm^3
• 极化性: 32.447533 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4