[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine

• ChemBase编号: 504417
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(n[nH]1)C1CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C15H20N4/c1-10-5-4-6-12(9-10)13(19(2)3)15-16-14(17-18-15)11-7-8-11/h4-6,9,11,13H,7-8H2,1-3H3,(H,16,17,18)
• InChIKey: IDVRHTWRZLVRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine
• IUPAC传统名: [(5-cyclopropyl-2H-1,2,4-triazol-3-yl)(3-methylphenyl)methyl]dimethylamine
• 别名: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-1-(3-methylphenyl)methanamine

理论计算性质

JChem

• Acid pKa: 7.5478263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4755101
• LogD (pH = 7.4): 3.0931385
• Log P: 3.1699052
• 摩尔折射率: 78.2119 cm^3
• 极化性: 29.377768 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4