2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 670633
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nn(c1C)C)C)C(N1CC=C(CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-13-17(14(2)21(3)20-13)18(19(23)24)22-11-9-16(10-12-22)15-7-5-4-6-8-15/h4-9,18H,10-12H2,1-3H3,(H,23,24)
• InChIKey: PIYSDHDRPOTKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (4-phenyl-3,6-dihydro-2H-pyridin-1-yl)(trimethylpyrazol-4-yl)acetic acid
• 别名: (4-phenyl-3,6-dihydropyridin-1(2H)-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1971107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20499858
• LogD (pH = 7.4): -0.21408382
• Log P: -0.20489968
• 摩尔折射率: 106.5568 cm^3
• 极化性: 36.03921 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.84
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4