N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 501271
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)25-15(4)18(14(3)22-25)10-23(5)19(26)16-7-6-8-17(9-16)24-11-20-21-12-24/h6-9,11-13H,10H2,1-5H3
• InChIKey: FQCDQJSIHGTQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3286484
• LogD (pH = 7.4): 1.3305742
• Log P: 1.3305987
• 摩尔折射率: 125.519 cm^3
• 极化性: 38.414944 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5