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

• ChemBase编号: 615450
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)C4OCCC4)c(nc3)C)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(C1CCCO1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H29N5O3/c1-13(2)18-9-19(26-25-18)22(29)27-7-6-16-15(12-27)10-23-14(3)17(16)11-24-21(28)20-5-4-8-30-20/h9-10,13,20H,4-8,11-12H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: MYNHRIXSRDAHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.717288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7656868
• LogD (pH = 7.4): 0.9319123
• Log P: 0.93662226
• 摩尔折射率: 114.3013 cm^3
• 极化性: 42.923885 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.25
• LOG S: -4.51
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4