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

• ChemBase编号: 830421
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCCn2nccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCn1cccn1
• InChI: InChI=1S/C19H23N3O3/c23-18(6-2-9-22-10-3-8-20-22)21-11-7-16(14-21)12-15-4-1-5-17(13-15)19(24)25/h1,3-5,8,10,13,16H,2,6-7,9,11-12,14H2,(H,24,25)
• InChIKey: YUMZDPBHXOKRDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0485992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5851744
• LogD (pH = 7.4): -1.0809581
• Log P: 2.0518985
• 摩尔折射率: 106.0808 cm^3
• 极化性: 36.11928 Å^3
• 极化表面积: 75.43 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: 2.35
• LOG S: -3.7
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7