1-butyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 350833
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1c(n(nc1Cn1ncnc1)CCCC)CN1CC(CC1)c1ccccc1
• Canonical SMILES: CCCCn1nc(nc1CN1CCC(C1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-2-3-10-27-20(23-19(24-27)13-26-16-21-15-22-26)14-25-11-9-18(12-25)17-7-5-4-6-8-17/h4-8,15-16,18H,2-3,9-14H2,1H3
• InChIKey: UCGHUTQKPGUHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-butyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6844507
• LogD (pH = 7.4): 2.3465362
• Log P: 2.7309432
• 摩尔折射率: 130.1872 cm^3
• 极化性: 40.339146 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 8