2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 862693
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H21N3O2/c25-21(26)20-12-18-7-1-2-8-19(18)15-23(20)13-16-5-3-6-17(11-16)14-24-10-4-9-22-24/h1-11,20H,12-15H2,(H,25,26)
• InChIKey: DTJWSJBVVGUYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2850636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79330903
• LogD (pH = 7.4): 0.7836391
• Log P: 0.7931504
• 摩尔折射率: 111.8688 cm^3
• 极化性: 38.59164 Å^3
• 极化表面积: 58.36 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: 2.61
• LOG S: -6.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5