3-[(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 599075
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-21-11-16(9-19-21)20-17(23)12-22-6-5-14(10-22)7-13-3-2-4-15(8-13)18(24)25/h2-4,8-9,11,14H,5-7,10,12H2,1H3,(H,20,23)(H,24,25)
• InChIKey: XYXPKSRRBIVQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-3-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8910909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1462601
• LogD (pH = 7.4): -1.3005348
• Log P: -1.1459864
• 摩尔折射率: 107.2182 cm^3
• 极化性: 35.64944 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6