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

• ChemBase编号: 443338
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(C(=O)N)cccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccc1C(=O)N)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-24-15(11-25-9-7-20-12-25)22-23-17(24)13-4-3-8-26(10-13)18-14(16(19)27)5-2-6-21-18/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3,(H2,19,27)
• InChIKey: ZUTCQHKUYJXSKR-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}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.74694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7690028
• LogD (pH = 7.4): -0.15797044
• Log P: -0.09501057
• 摩尔折射率: 103.6633 cm^3
• 极化性: 37.31298 Å^3
• 极化表面积: 107.75 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: -0.52
• LOG S: -2.74
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5