2-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 790489
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1c(nc2c(c1)cccn2)C
• Canonical SMILES: CC(C(n1nccc1NC(=O)c1cc2cccnc2nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-11(2)13(4)23-16(7-9-20-23)22-18(24)15-10-14-6-5-8-19-17(14)21-12(15)3/h5-11,13H,1-4H3,(H,22,24)
• InChIKey: NEUCPFXYVGPTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1,8-naphthyridine-3-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-methyl-1,8-naphthyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.630683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6394439
• LogD (pH = 7.4): 2.6395135
• Log P: 2.6395168
• 摩尔折射率: 105.8399 cm^3
• 极化性: 35.687584 Å^3
• 极化表面积: 72.7 Å^2