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

• ChemBase编号: 468111
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(c2cc(C(=O)N)ccn2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccc(c1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-24-16(12-26-8-2-6-21-26)22-23-18(24)13-4-9-25(10-5-13)15-11-14(17(19)27)3-7-20-15/h2-3,6-8,11,13H,4-5,9-10,12H2,1H3,(H2,19,27)
• InChIKey: YMPBVMHLKYZVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.003459857
• LogD (pH = 7.4): 0.070803076
• Log P: 0.071735986
• 摩尔折射率: 114.8692 cm^3
• 极化性: 37.30575 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: -0.06
• LOG S: -3.13
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5