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

• ChemBase编号: 736729
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ncccc2Cl)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccc1Cl)Cn1cncc1
• InChI: InChI=1S/C17H20ClN7/c1-23-15(11-24-9-7-19-12-24)21-22-16(23)13-4-3-8-25(10-13)17-14(18)5-2-6-20-17/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3
• InChIKey: NJOILAAYHVILLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-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: 3-chloro-2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-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): 1.0678517
• LogD (pH = 7.4): 1.596798
• Log P: 1.6583939
• 摩尔折射率: 99.3897 cm^3
• 极化性: 36.35342 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: 1.71
• LOG S: -3.27
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4