3-(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 333555
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(n(nc1)CC=C)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-3-9-23-15(2)19(12-21-23)14-22-10-5-8-18(13-22)16-6-4-7-17(11-16)20(24)25/h3-4,6-7,11-12,18H,1,5,8-10,13-14H2,2H3,(H,24,25)
• InChIKey: IIQXSYHPZHZVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7727697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5443772
• LogD (pH = 7.4): 0.5443415
• Log P: 0.54875636
• 摩尔折射率: 111.7813 cm^3
• 极化性: 37.862427 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6