N-cyclopentyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 448521
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)C1CCN(c2nc(ncc2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ccnc(n1)C)NC1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-13-19-9-6-17(20-13)24-10-7-15(8-11-24)25-12-16(22-23-25)18(26)21-14-4-2-3-5-14/h6,9,12,14-15H,2-5,7-8,10-11H2,1H3,(H,21,26)
• InChIKey: BRZBKXBOJBFPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90304
• LogD (pH = 7.4): 1.6933988
• Log P: 1.727528
• 摩尔折射率: 110.8865 cm^3
• 极化性: 36.727047 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4