1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 845222
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)C
• InChI: InChI=1S/C19H23ClN6/c1-24-13-21-22-19(24)15-6-4-8-26(11-15)12-16-10-25(2)23-18(16)14-5-3-7-17(20)9-14/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3
• InChIKey: JSMBDBFRJAOXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4970488
• LogD (pH = 7.4): 1.1234941
• Log P: 2.6730518
• 摩尔折射率: 117.2237 cm^3
• 极化性: 40.761932 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.37
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4