N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide

• ChemBase编号: 439701
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-13-19-16(21-22(13)4)20-17(25)23-10-11-24(18(2,3)12-23)14-6-8-15(26-5)9-7-14/h6-9H,10-12H2,1-5H3,(H,20,21,25)
• InChIKey: UCROHXSSRWYEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1320987
• LogD (pH = 7.4): 2.1454773
• Log P: 2.1456742
• 摩尔折射率: 113.9241 cm^3
• 极化性: 37.557014 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3