1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 472296
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C1(c2c(C)cccc2)(CN(CC1)CCCc1nnc([nH]1)C)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)CCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H24N4O/c1-13-6-3-4-7-15(13)17(22)9-11-21(12-17)10-5-8-16-18-14(2)19-20-16/h3-4,6-7,22H,5,8-12H2,1-2H3,(H,18,19,20)
• InChIKey: UGUSMJJEQFKUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 11.64043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.28396
• LogD (pH = 7.4): -0.7541057
• Log P: 0.9773891
• 摩尔折射率: 89.3961 cm^3
• 极化性: 33.60937 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.18
• LOG S: -3.45
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5