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

• ChemBase编号: 355941
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O2/c1-5-20-12-23(29(4)28-20)24(31)27-14-22-17(3)26-13-19-15-30(11-10-21(19)22)25(32)18-8-6-16(2)7-9-18/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,27,31)
• InChIKey: SRRISPOAOBUVSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2703846
• LogD (pH = 7.4): 2.4386015
• Log P: 2.4412756
• 摩尔折射率: 136.9148 cm^3
• 极化性: 46.62189 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: 2.69
• LOG S: -6.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4