N-(3-chloro-4-methoxyphenyl)-3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 782903
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H27ClN4O3/c1-30-19-9-8-15(12-17(19)23)24-20(28)10-7-14-4-3-11-27(13-14)22(29)21-16-5-2-6-18(16)25-26-21/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: PIJQHRVVZZTHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.822515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3979576
• LogD (pH = 7.4): 3.3979614
• Log P: 3.3979616
• 摩尔折射率: 118.1842 cm^3
• 极化性: 43.871696 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.83
• LOG S: -6.83
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5