2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 775679
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1Cc2ccccc2CC1C(=O)N)n1cccn1
• InChI: InChI=1S/C21H22N4O2/c1-27-18-7-8-19(25-10-4-9-23-25)17(11-18)14-24-13-16-6-3-2-5-15(16)12-20(24)21(22)26/h2-11,20H,12-14H2,1H3,(H2,22,26)
• InChIKey: PKYORNCVKSZUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.775472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4086858
• LogD (pH = 7.4): 2.4333386
• Log P: 2.4901485
• 摩尔折射率: 104.9999 cm^3
• 极化性: 40.725437 Å^3
• 极化表面积: 73.38 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: 1.77
• LOG S: -3.35
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5