methyl 3-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})carbamoyl]benzoate

• ChemBase编号: 654555
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N3O3/c1-22(19(24)16-5-3-6-17(13-16)20(25)26-2)14-15-7-9-18(10-8-15)23-12-4-11-21-23/h3-13H,14H2,1-2H3
• InChIKey: WOWYYNCNHLVDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})carbamoyl]benzoate
• IUPAC传统名: methyl 3-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})carbamoyl]benzoate
• 别名: methyl 3-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0849497
• LogD (pH = 7.4): 3.085006
• Log P: 3.0850067
• 摩尔折射率: 99.9294 cm^3
• 极化性: 37.92636 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6