N-cyclopentyl-1-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633573
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(=O)NC3CCCC3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1[nH]cnc1C)NC1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-12-16(20-11-19-12)18(27)24-8-6-14(7-9-24)25-10-15(22-23-25)17(26)21-13-4-2-3-5-13/h10-11,13-14H,2-9H2,1H3,(H,19,20)(H,21,26)
• InChIKey: CWKSAYKUDXJNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.87371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25555357
• LogD (pH = 7.4): -0.12625091
• Log P: -0.12412524
• 摩尔折射率: 111.1513 cm^3
• 极化性: 37.163757 Å^3
• 极化表面积: 108.8 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: 2
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4