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

• ChemBase编号: 329075
• 分子式: C13H15Cl2N5
• 平均质量: 312.1977
• 单一同位素质量: 311.07045087
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(Cl)cncc2Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C13H15Cl2N5/c1-8-17-13(19-18-8)12-3-2-4-20(12)7-9-10(14)5-16-6-11(9)15/h5-6,12H,2-4,7H2,1H3,(H,17,18,19)
• InChIKey: MACLSGLLZMXFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3256197
• LogD (pH = 7.4): 2.3728426
• Log P: 2.4181712
• 摩尔折射率: 80.7652 cm^3
• 极化性: 30.549595 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.64
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3