N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 729100
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)NC1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-16(12-24-11-8-19-13-24)21-22-17(23)14-6-9-25(10-7-14)18(26)20-15-4-2-3-5-15/h8,11,13-15H,2-7,9-10,12H2,1H3,(H,20,26)
• InChIKey: RYSUTLKSXNEXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.973546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4232166
• LogD (pH = 7.4): 0.04155358
• Log P: 0.1022631
• 摩尔折射率: 100.3416 cm^3
• 极化性: 37.37044 Å^3
• 极化表面积: 80.87 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: 0.92
• LOG S: -2.59
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4