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

• ChemBase编号: 732118
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)C3=CCCC3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1=CCCC1)C
• InChI: InChI=1S/C23H29N5O2/c1-4-18-11-21(27(3)26-18)22(29)25-13-20-15(2)24-12-17-14-28(10-9-19(17)20)23(30)16-7-5-6-8-16/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H,25,29)
• InChIKey: RKJIKYNJVPWRAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4221087
• LogD (pH = 7.4): 1.590327
• Log P: 1.5930011
• 摩尔折射率: 128.6802 cm^3
• 极化性: 43.724808 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: 1.44
• LOG S: -6.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4