N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

• ChemBase编号: 328992
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2ncc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H27N5O2/c1-4-20-6-9-22(28-14-20)15-29-26(33)21-7-10-24(11-8-21)32-17-23(16-30-32)31-27(34)25-12-5-18(2)13-19(25)3/h5-14,16-17H,4,15H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: QKJUSJBQSOJZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[1-(4-{[(5-ethylpyridin-2-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]-2,4-dimethylbenzamide
• 别名: N-{1-[4-({[(5-ethyl-2-pyridinyl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.566275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.748771
• LogD (pH = 7.4): 4.797707
• Log P: 4.798371
• 摩尔折射率: 135.5864 cm^3
• 极化性: 50.51952 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 4.24
• LOG S: -8.12
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6