N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 780640
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C(C)C)c1nc2ncccc2cc1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccc2c(n1)nccc2)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-4-22-11-14(10-20-22)12-23(13(2)3)18(24)16-8-7-15-6-5-9-19-17(15)21-16/h5-11,13H,4,12H2,1-3H3
• InChIKey: JSULGHUKFOTBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropyl-1,8-naphthyridine-2-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2045221
• LogD (pH = 7.4): 2.2045984
• Log P: 2.2045994
• 摩尔折射率: 105.327 cm^3
• 极化性: 35.580853 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.68
• LOG S: -2.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5