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

• ChemBase编号: 862878
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(n(c(nn1)C1CCN(c2c(C(=O)N)cccn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1C(=O)N)Cn1cncn1
• InChI: InChI=1S/C17H21N9O/c1-24-14(9-26-11-19-10-21-26)22-23-16(24)12-4-7-25(8-5-12)17-13(15(18)27)3-2-6-20-17/h2-3,6,10-12H,4-5,7-9H2,1H3,(H2,18,27)
• InChIKey: OIXSNZLSXFIODQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7655439
• LogD (pH = 7.4): -0.6170727
• Log P: -0.61478364
• 摩尔折射率: 114.0433 cm^3
• 极化性: 36.46101 Å^3
• 极化表面积: 120.64 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.16
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 5