4-[3-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 531296
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nc(n1)CC1CC1)c1ccc(n2cncc2)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(cc1)n1cncc1)CC1CC1
• InChI: InChI=1S/C21H26N6/c1-25-11-8-19(9-12-25)27-21(23-20(24-27)14-16-2-3-16)17-4-6-18(7-5-17)26-13-10-22-15-26/h4-7,10,13,15-16,19H,2-3,8-9,11-12,14H2,1H3
• InChIKey: GVHAIFQGVDNMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-5-[4-(imidazol-1-yl)phenyl]-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-{3-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9229685
• LogD (pH = 7.4): 1.2885547
• Log P: 2.878741
• 摩尔折射率: 139.2353 cm^3
• 极化性: 41.946415 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 3.09
• LOG S: -3.47
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5