N-(4-butanamido-3-methoxyphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 516974
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O3/c1-3-5-16(23)20-14-9-8-11(10-15(14)25-2)19-18(24)17-12-6-4-7-13(12)21-22-17/h8-10H,3-7H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: LNIPATSEDUHVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.920978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7520854
• LogD (pH = 7.4): 2.7520752
• Log P: 2.7520878
• 摩尔折射率: 98.3737 cm^3
• 极化性: 35.50519 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6