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

• ChemBase编号: 677061
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)Cl)CC1)Cn1cncc1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H20ClN7/c1-23-16(11-24-9-6-19-12-24)21-22-17(23)13-4-7-25(8-5-13)15-3-2-14(18)10-20-15/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3
• InChIKey: PGSBMAVJWFBIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): 0.9421705
• LogD (pH = 7.4): 1.4413198
• Log P: 1.5024863
• 摩尔折射率: 99.5437 cm^3
• 极化性: 36.337906 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: 1.45
• LOG S: -3.05
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4