N-(1-{4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 438940
• 分子式: C26H23N5O2S
• 平均质量: 469.55812
• 单一同位素质量: 469.157246
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2Cc3c(cc(SC)cc3)CC2)cc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H23N5O2S/c1-34-24-9-6-21-16-30(12-10-19(21)13-24)26(33)18-4-7-23(8-5-18)31-17-22(15-28-31)29-25(32)20-3-2-11-27-14-20/h2-9,11,13-15,17H,10,12,16H2,1H3,(H,29,32)
• InChIKey: BSDTUQYFPFPWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6199052
• LogD (pH = 7.4): 3.6237974
• Log P: 3.623848
• 摩尔折射率: 137.3492 cm^3
• 极化性: 51.21765 Å^3
• 极化表面积: 80.12 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: 3.96
• LOG S: -6.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4