N-({3-methyl-7-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 448063
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C25H29N5O2S/c1-16(2)22-11-23(29-28-22)25(32)30-10-9-20-18(14-30)12-26-17(3)21(20)13-27-24(31)15-33-19-7-5-4-6-8-19/h4-8,11-12,16H,9-10,13-15H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: HMSPQPUYZSBEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.717359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.313511
• LogD (pH = 7.4): 2.4797385
• Log P: 2.4844482
• 摩尔折射率: 132.967 cm^3
• 极化性: 50.042503 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.34
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6