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

• ChemBase编号: 681950
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cnccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(21-15-5-1-2-6-15)17-13-25(23-22-17)16-7-10-24(11-8-16)19(27)14-4-3-9-20-12-14/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,26)
• InChIKey: KXNVBJNTPXMYQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.720355
• LogD (pH = 7.4): 0.72522426
• Log P: 0.7253011
• 摩尔折射率: 111.5706 cm^3
• 极化性: 37.64137 Å^3
• 极化表面积: 93.01 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: -0.71
• LOG S: -2.59
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4