N-[3-(cyclopentyloxy)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 707647
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c2ncc(C(=O)NCCCOC3CCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCCOC1CCCC1
• InChI: InChI=1S/C16H21N5O2/c22-16(17-8-3-9-23-14-4-1-2-5-14)13-6-7-15(18-10-13)21-11-19-20-12-21/h6-7,10-12,14H,1-5,8-9H2,(H,17,22)
• InChIKey: GLIZJWUCXOADNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.417901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5943281
• LogD (pH = 7.4): 0.5947409
• Log P: 0.59474623
• 摩尔折射率: 98.6764 cm^3
• 极化性: 32.530727 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.21
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7