3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]azetidine-1-carboxamide

• ChemBase编号: 697242
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(C2CN(C(=O)Nc3[nH]c(nn3)c3ccc(cc3)OC)C2)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)c1nnc([nH]1)NC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N7O2/c1-11-8-12(2)25(23-11)14-9-24(10-14)18(26)20-17-19-16(21-22-17)13-4-6-15(27-3)7-5-13/h4-8,14H,9-10H2,1-3H3,(H2,19,20,21,22,26)
• InChIKey: VCNUBEIVMWANAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-1-azetidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.8580933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2403828
• LogD (pH = 7.4): 1.1328008
• Log P: 1.2459446
• 摩尔折射率: 124.035 cm^3
• 极化性: 37.977097 Å^3
• 极化表面积: 100.96 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: 2
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 4