N-({3-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 329718
• 分子式: C25H23N5O2S
• 平均质量: 457.54742
• 单一同位素质量: 457.157246
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cscc1)CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H23N5O2S/c1-17-22(14-27-24(31)18-8-12-33-16-18)20-7-11-29(15-19(20)13-26-17)25(32)21-5-2-3-6-23(21)30-10-4-9-28-30/h2-6,8-10,12-13,16H,7,11,14-15H2,1H3,(H,27,31)
• InChIKey: RWQXINQQUYWFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4434962
• LogD (pH = 7.4): 2.611674
• Log P: 2.6143475
• 摩尔折射率: 129.3418 cm^3
• 极化性: 48.424423 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: 3.08
• LOG S: -6.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5