1-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 855660
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(n(nc(n1)C1CC1)c1cc(c(cc1)C)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1c1ccc(c(c1)C)C)C1CC1)C
• InChI: InChI=1S/C20H29N5/c1-14-5-8-17(11-15(14)2)25-19(21-20(22-25)16-6-7-16)13-24-10-9-18(12-24)23(3)4/h5,8,11,16,18H,6-7,9-10,12-13H2,1-4H3
• InChIKey: PZPZGRGFOWINSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13508658
• LogD (pH = 7.4): 1.556374
• Log P: 3.6110175
• 摩尔折射率: 104.1552 cm^3
• 极化性: 40.001507 Å^3
• 极化表面积: 37.19 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: 3.52
• LOG S: -3.67
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5