N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 728348
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: CCn1cc(C(=O)NCc2n[nH]c3c2CCC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H21N5O2/c1-3-24-10-14(17(25)13-8-7-11(2)21-18(13)24)19(26)20-9-16-12-5-4-6-15(12)22-23-16/h7-8,10H,3-6,9H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: FPWYWJDYFLGDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-7-methyl-4-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.29489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4706354
• LogD (pH = 7.4): 1.535811
• Log P: 1.5367103
• 摩尔折射率: 100.2339 cm^3
• 极化性: 36.57323 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4