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

• ChemBase编号: 825338
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2ncc(cc2)Cl)CCC1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H25ClN6/c1-23-17(13-24-8-2-3-9-24)21-22-18(23)14-5-4-10-25(12-14)16-7-6-15(19)11-20-16/h6-7,11,14H,2-5,8-10,12-13H2,1H3
• InChIKey: QLUMCQXDELAAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5601121
• LogD (pH = 7.4): 2.0069842
• Log P: 2.1759088
• 摩尔折射率: 103.0093 cm^3
• 极化性: 38.14506 Å^3
• 极化表面积: 50.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.92
• 极化表面积: 50.08 Å^2