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

• ChemBase编号: 686275
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1nc2ncccc2cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc2c(n1)nccc2)C)CC
• InChI: InChI=1S/C18H21N5O/c1-4-14(5-2)23-16(11-12(3)22-23)21-18(24)15-9-8-13-7-6-10-19-17(13)20-15/h6-11,14H,4-5H2,1-3H3,(H,21,24)
• InChIKey: ILLIEFGAUZULMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.913683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1823697
• LogD (pH = 7.4): 3.182897
• Log P: 3.1829166
• 摩尔折射率: 105.5203 cm^3
• 极化性: 35.689716 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5