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

• ChemBase编号: 378148
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)C(CC)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(CC)C
• InChI: InChI=1S/C22H31N5O2/c1-6-14(3)22(29)27-9-8-18-16(13-27)11-23-15(4)19(18)12-24-21(28)20-10-17(7-2)25-26(20)5/h10-11,14H,6-9,12-13H2,1-5H3,(H,24,28)
• InChIKey: IJYJOUZGMPCFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5908554
• LogD (pH = 7.4): 1.759096
• Log P: 1.7617706
• 摩尔折射率: 125.0055 cm^3
• 极化性: 42.853947 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: 1.12
• LOG S: -5.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4