N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 538554
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc(c(nc1)C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cnc(c(c1)C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-8-14(9-17-12(11)2)16(22)19-13(3)15-20-18-10-21(15)6-5-7-23-4/h8-10,13H,5-7H2,1-4H3,(H,19,22)
• InChIKey: RMHBRGVGYRIGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-5,6-dimethylpyridine-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.14929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07793871
• LogD (pH = 7.4): -0.0022392545
• Log P: -0.001176268
• 摩尔折射率: 89.919 cm^3
• 极化性: 33.012524 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: 0.81
• LOG S: -2.21
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7