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

• ChemBase编号: 822443
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C)C
• InChI: InChI=1S/C24H29N5O2S/c1-4-5-19-11-22(28(3)27-19)24(31)29-8-6-20-18(14-29)12-25-16(2)21(20)13-26-23(30)10-17-7-9-32-15-17/h7,9,11-12,15H,4-6,8,10,13-14H2,1-3H3,(H,26,30)
• InChIKey: OUGAGKFYWLPHIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9621298
• LogD (pH = 7.4): 2.130356
• Log P: 2.1330302
• 摩尔折射率: 137.6318 cm^3
• 极化性: 47.42571 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5