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

• ChemBase编号: 497929
• 分子式: C28H25N7O2
• 平均质量: 491.5438
• 单一同位素质量: 491.20697308
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2[nH]c(nn2)c2ccccc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C28H25N7O2/c1-18-8-13-24(19(2)14-18)28(37)31-22-15-30-35(17-22)23-11-9-21(10-12-23)27(36)29-16-25-32-26(34-33-25)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,29,36)(H,31,37)(H,32,33,34)
• InChIKey: UIVDKMNRNVNUSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203939
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.9953861
• LogD (pH = 7.4): 3.9896593
• Log P: 3.9955964
• 摩尔折射率: 156.2229 cm^3
• 极化性: 54.015667 Å^3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.62
• LOG S: -8.3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7