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

• ChemBase编号: 347319
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ncc(cc2)Cl)CCC1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H20ClN7/c1-23-16(11-24-8-6-19-12-24)21-22-17(23)13-3-2-7-25(10-13)15-5-4-14(18)9-20-15/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
• InChIKey: GWFPUJQEQKFDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{3-[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-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{3-[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): 1.0987364
• LogD (pH = 7.4): 1.5972362
• Log P: 1.6583939
• 摩尔折射率: 99.3897 cm^3
• 极化性: 36.33761 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: 1.48
• LOG S: -3.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4