3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 711744
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-4-7-14(10-22)12-5-3-6-13(9-12)18(24)25/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: QQSQAAREXKHAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4250824
• LogD (pH = 7.4): -0.23982571
• Log P: 2.8952804
• 摩尔折射率: 107.3805 cm^3
• 极化性: 35.87818 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3