methyl 2-(1-{[4-(1H-pyrazol-5-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 572216
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-24-16(22)10-12-7-9-21(11-12)17(23)19-14-4-2-13(3-5-14)15-6-8-18-20-15/h2-6,8,12H,7,9-11H2,1H3,(H,18,20)(H,19,23)
• InChIKey: AOARWDBZBQSISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[4-(1H-pyrazol-5-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[4-(2H-pyrazol-3-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-({[4-(1H-pyrazol-5-yl)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 12.065995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.236997
• LogD (pH = 7.4): 1.2371533
• Log P: 1.2371645
• 摩尔折射率: 91.1403 cm^3
• 极化性: 35.17659 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.51
• LOG S: -2.88
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5