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

• ChemBase编号: 741996
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H18N4OS/c19-18(23)16-9-12-3-1-2-4-13(12)10-22(16)11-14-5-6-17(24-14)15-7-8-20-21-15/h1-8,16H,9-11H2,(H2,19,23)(H,20,21)
• InChIKey: GYFDTCCXDTUWTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3633995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5048469
• LogD (pH = 7.4): 2.714601
• Log P: 2.8088484
• 摩尔折射率: 95.3006 cm^3
• 极化性: 37.556698 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4