1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 486927
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(n(c(=O)c(c2)c2c(c(OC)ccc2)OC)CC2CC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C28H34N4O4/c1-5-7-20-15-24(30(2)29-20)28(34)31-13-12-23-19(17-31)14-22(27(33)32(23)16-18-10-11-18)21-8-6-9-25(35-3)26(21)36-4/h6,8-9,14-15,18H,5,7,10-13,16-17H2,1-4H3
• InChIKey: JCNIYVNZNUNITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4842126
• LogD (pH = 7.4): 2.4843001
• Log P: 2.4843013
• 摩尔折射率: 151.5549 cm^3
• 极化性: 52.530468 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.98
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4