methyl 1-({[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 684014
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1n(C)nc(c1c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H20FN5O3/c1-4-14-17(12-5-7-13(20)8-6-12)18(24(2)22-14)21-16(26)11-25-10-9-15(23-25)19(27)28-3/h5-10H,4,11H2,1-3H3,(H,21,26)
• InChIKey: QAKJLFJJHBKEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-({[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]carbamoyl}methyl)pyrazole-3-carboxylate
• 别名: methyl 1-(2-{[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.915274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6414373
• LogD (pH = 7.4): 2.6416981
• Log P: 2.6417027
• 摩尔折射率: 123.7043 cm^3
• 极化性: 38.866753 Å^3
• 极化表面积: 91.04 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: 1
• Log P: 1.62
• LOG S: -3.4
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7