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

• ChemBase编号: 534815
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: c1(n(c(nn1)C1CCN(c2ncc(cc2)Cl)CC1)C)Cn1nccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H20ClN7/c1-23-16(12-25-8-2-7-20-25)21-22-17(23)13-5-9-24(10-6-13)15-4-3-14(18)11-19-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
• InChIKey: FEULNQGUWYNTJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7901833
• LogD (pH = 7.4): 1.824682
• Log P: 1.8251404
• 摩尔折射率: 110.5956 cm^3
• 极化性: 36.331833 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4