N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 857843
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc([nH]n1)C)C(NC(=O)C1(N2CCCC2)CCCC1)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H25N5O/c1-11(13-17-12(2)18-19-13)16-14(21)15(7-3-4-8-15)20-9-5-6-10-20/h11H,3-10H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: LTKWIIKBMDXKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.146404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5078237
• LogD (pH = 7.4): 0.2588117
• Log P: 1.0233183
• 摩尔折射率: 82.705 cm^3
• 极化性: 31.40163 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.57
• LOG S: -1.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4