3-ethyl-N-({7-[(2E)-3-(4-methoxyphenyl)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: 366414
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3ccc(cc3)OC)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(cc1)OC)C
• InChI: InChI=1S/C27H31N5O3/c1-5-21-14-25(31(3)30-21)27(34)29-16-24-18(2)28-15-20-17-32(13-12-23(20)24)26(33)11-8-19-6-9-22(35-4)10-7-19/h6-11,14-15H,5,12-13,16-17H2,1-4H3,(H,29,34)/b11-8+
• InChIKey: CRDIMGBQLPEEEC-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({7-[(2E)-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)-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

• LogD (pH = 7.4): 2.2727664
• Log P: 2.2754405
• 摩尔折射率: 148.0825 cm^3
• 极化性: 51.10712 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.569708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1045485

Provided by Chembridge

• Log P: 2.79
• LOG S: -7.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1