2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 376773
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(C(=O)NC)cccn2)CCC1)C
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N8O/c1-20-19(28)15-6-3-7-22-18(15)27-9-4-5-14(11-27)17-24-23-16(25(17)2)12-26-10-8-21-13-26/h3,6-8,10,13-14H,4-5,9,11-12H2,1-2H3,(H,20,28)
• InChIKey: PZOMZLAJBABHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.11035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54236114
• LogD (pH = 7.4): 0.06575884
• Log P: 0.12866549
• 摩尔折射率: 108.56 cm^3
• 极化性: 39.14633 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.93
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5