N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 742449
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H27N7O2/c1-23(2)18(27)13-16-5-3-4-6-17(16)22-19(28)25-10-7-24(8-11-25)9-12-26-15-20-14-21-26/h3-6,14-15H,7-13H2,1-2H3,(H,22,28)
• InChIKey: BBFFWVUEVIZLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0385234
• LogD (pH = 7.4): -0.057343606
• Log P: -0.0068985443
• 摩尔折射率: 120.5309 cm^3
• 极化性: 40.38861 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.27
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6