N-[(5-methylfuran-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 705793
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)Cn3nccc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)Cn1cccn1
• InChI: InChI=1S/C20H22N4O4S/c1-15-3-5-18(28-15)12-22-29(26,27)19-6-4-16-7-10-23(13-17(16)11-19)20(25)14-24-9-2-8-21-24/h2-6,8-9,11,22H,7,10,12-14H2,1H3
• InChIKey: UWMZITZQFBZIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-[2-(pyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-(1H-pyrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0977261
• LogD (pH = 7.4): 1.09707
• Log P: 1.0978483
• 摩尔折射率: 119.7916 cm^3
• 极化性: 41.803215 Å^3
• 极化表面积: 97.44 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.85
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 5