ethyl 4-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 676213
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1ccc(C(=O)OCC)cc1)C1CC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-27-19(25)15-6-8-16(9-7-15)21-20(26)24(17-10-11-17)12-18-13(2)22-23(4)14(18)3/h6-9,17H,5,10-12H2,1-4H3,(H,21,26)
• InChIKey: DFPVOOJLQZAVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: ethyl 4-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}amino)benzoate
• 别名: ethyl 4-[({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.599934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.631807
• LogD (pH = 7.4): 2.6338482
• Log P: 2.6338768
• 摩尔折射率: 116.6334 cm^3
• 极化性: 39.102264 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7