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

• ChemBase编号: 555715
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CN(c2cc(C(=O)N)ccn2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccc(c1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-24-16(12-26-9-3-6-21-26)22-23-18(24)14-4-2-8-25(11-14)15-10-13(17(19)27)5-7-20-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,19,27)
• InChIKey: LBZLPFNPQGBGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.16
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.03

JChem

• 摩尔折射率: 114.7152 cm^3
• 极化性: 37.30544 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
• Acid pKa: 13.855574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1604284
• LogD (pH = 7.4): 0.22672598
• Log P: 0.22764345