3-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 612159
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)N)CCC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCCN(C1)C(=O)N)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-12(2)9-17-22-18(14-5-4-8-24(11-14)19(21)26)25(23-17)16-7-6-15(20)10-13(16)3/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3,(H2,21,26)
• InChIKey: RPDRXDLGFRGRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(4-chloro-2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-[1-(4-chloro-2-methylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.098558
• LogD (pH = 7.4): 4.09858
• Log P: 4.0985804
• 摩尔折射率: 104.8016 cm^3
• 极化性: 40.096943 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.54
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4