3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 599757
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1cccc(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-17-16(18(20)22(2)21-17)12-23-9-5-8-15(11-23)13-6-4-7-14(10-13)19(24)25/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: PHCVPSQZITYODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.05

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.801041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77242696
• LogD (pH = 7.4): 0.7446434
• Log P: 0.77629876
• 摩尔折射率: 111.4932 cm^3
• 极化性: 38.0996 Å^3
• 极化表面积: 58.36 Å^2