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

• ChemBase编号: 597936
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C22H25N5O2S/c1-14-8-20(25-26(14)3)22(29)27-6-4-18-17(12-27)10-23-15(2)19(18)11-24-21(28)9-16-5-7-30-13-16/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3,(H,24,28)
• InChIKey: ZAXFJNCZUADUAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7934065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3511508
• LogD (pH = 7.4): 1.5192928
• Log P: 1.5219661
• 摩尔折射率: 128.7126 cm^3
• 极化性: 43.757946 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: 1.38
• LOG S: -5.8
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5