benzyl 3-(4-chloro-1-methyl-1H-pyrazole-3-amido)pyrrolidine-1-carboxylate

• ChemBase编号: 443926
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1nn(cc1Cl)C)OCc1ccccc1
• InChI: InChI=1S/C17H19ClN4O3/c1-21-10-14(18)15(20-21)16(23)19-13-7-8-22(9-13)17(24)25-11-12-5-3-2-4-6-12/h2-6,10,13H,7-9,11H2,1H3,(H,19,23)
• InChIKey: RLMLRJJOLSZGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(4-chloro-1-methyl-1H-pyrazole-3-amido)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-(4-chloro-1-methylpyrazole-3-amido)pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.497594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0028217
• LogD (pH = 7.4): 2.0027914
• Log P: 2.0028222
• 摩尔折射率: 104.4624 cm^3
• 极化性: 35.550743 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5