2-{2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase编号: 645237
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(CC(=O)O)c3c(CC2)cccc3)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1CC(=O)O)cccc2)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-18(11-16(21-23)13(2)3)20(26)22-10-9-14-7-5-6-8-15(14)17(22)12-19(24)25/h5-8,11,13,17H,4,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: WHCURJYDXUQEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
• IUPAC传统名: [2-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9823384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3599659
• LogD (pH = 7.4): -0.28118408
• Log P: 2.8899245
• 摩尔折射率: 110.6286 cm^3
• 极化性: 37.616657 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5