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

• ChemBase编号: 623474
• 分子式: C19H21N5O4S
• 平均质量: 415.46614
• 单一同位素质量: 415.13142518
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(n3nccc3)C)CCc2cc1
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C19H21N5O4S/c1-13-10-18(21-28-13)22-29(26,27)17-5-4-15-6-9-23(12-16(15)11-17)19(25)14(2)24-8-3-7-20-24/h3-5,7-8,10-11,14H,6,9,12H2,1-2H3,(H,21,22)
• InChIKey: OCLWOUXWZFYRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8259554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3535616
• LogD (pH = 7.4): 0.6357252
• Log P: 1.4988542
• 摩尔折射率: 118.8151 cm^3
• 极化性: 40.950233 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.77
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4