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

• ChemBase编号: 677893
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(n[nH]1)C1CC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1[nH]nc(n1)C1CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H18N4O2/c1-19(2)13(15-16-14(17-18-15)9-3-4-9)10-5-6-11-12(7-10)21-8-20-11/h5-7,9,13H,3-4,8H2,1-2H3,(H,16,17,18)
• InChIKey: AHJLDXSFIQKYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5313573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9988632
• LogD (pH = 7.4): 2.3016467
• Log P: 2.4066863
• 摩尔折射率: 78.9376 cm^3
• 极化性: 30.08412 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.53
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4