3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 483013
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C18H22N4O3/c23-17(5-2-7-22-13-19-12-20-22)21-8-6-15(11-21)9-14-3-1-4-16(10-14)18(24)25/h1,3-4,10,12-13,15H,2,5-9,11H2,(H,24,25)
• InChIKey: ODRZWTKUNDFNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.82
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.10109161
• LogD (pH = 7.4): -1.7672601
• Log P: 1.2578912
• 摩尔折射率: 105.2549 cm^3
• 极化性: 35.259914 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.052287
• 质子受体: 5