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

• ChemBase编号: 619058
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H25N5O2S/c1-18-24(16-28-25(32)14-22-4-2-13-34-22)23-9-12-30(17-20(23)15-27-18)26(33)19-5-7-21(8-6-19)31-11-3-10-29-31/h2-8,10-11,13,15H,9,12,14,16-17H2,1H3,(H,28,32)
• InChIKey: ZKPOVMNEZVIKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9303255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5560818
• LogD (pH = 7.4): 2.7242785
• Log P: 2.7269523
• 摩尔折射率: 133.1773 cm^3
• 极化性: 50.462013 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: -6.64
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6