2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 509242
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)16-9-14(19-20-16)11-21-10-13-7-5-4-6-12(13)8-15(21)17(22)23/h4-7,9,15H,8,10-11H2,1-3H3,(H,19,20)(H,22,23)
• InChIKey: KJUIMIAIUPQLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5755395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62031066
• LogD (pH = 7.4): 0.34304088
• Log P: 0.62440234
• 摩尔折射率: 90.0614 cm^3
• 极化性: 34.523205 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.83
• LOG S: -5.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4