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

• ChemBase编号: 712645
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)N)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCCN(C1)C(=O)N)CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-17-21-18(14-7-6-10-23(12-14)19(20)25)24(22-17)15-8-4-5-9-16(15)26-3/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H2,20,25)
• InChIKey: JJYVVYOUFRZVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8384798
• LogD (pH = 7.4): 2.8385007
• Log P: 2.838501
• 摩尔折射率: 101.4188 cm^3
• 极化性: 38.99589 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5