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

• ChemBase编号: 699953
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H25N5O2S/c1-15-11-21(26-27(15)3)23(30)28-9-8-19-17(14-28)12-24-16(2)20(19)13-25-22(29)7-6-18-5-4-10-31-18/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,25,29)/b7-6+
• InChIKey: AOWQVMPSNYDSFA-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0086997
• LogD (pH = 7.4): 2.1768248
• Log P: 2.1794977
• 摩尔折射率: 134.191 cm^3
• 极化性: 45.424557 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: 2.23
• LOG S: -6.8
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5