3-ethyl-N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 338149
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3ccc(F)cc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C26H28FN5O2/c1-4-21-13-24(31(3)30-21)26(34)29-15-23-17(2)28-14-19-16-32(12-11-22(19)23)25(33)10-7-18-5-8-20(27)9-6-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,29,34)/b10-7+
• InChIKey: XOAQBXVWMSBBOD-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-({7-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4049215
• LogD (pH = 7.4): 2.5731397
• Log P: 2.5758138
• 摩尔折射率: 141.8357 cm^3
• 极化性: 48.2585 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: 3.01
• LOG S: -7.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5