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

• ChemBase编号: 454829
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C26H25N5O2S/c1-18-23(15-28-25(32)13-19-8-12-34-17-19)21-7-11-30(16-20(21)14-27-18)26(33)22-5-2-3-6-24(22)31-10-4-9-29-31/h2-6,8-10,12,14,17H,7,11,13,15-16H2,1H3,(H,28,32)
• InChIKey: YWTONQIRPWZAKC-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({3-methyl-7-[2-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({3-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.977338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4236434
• LogD (pH = 7.4): 2.591839
• Log P: 2.594513
• 摩尔折射率: 133.3932 cm^3
• 极化性: 50.46519 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6