N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 364097
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C28H33N5O3/c1-32(27(34)21-7-5-13-29-18-21)25(17-19-6-3-8-22(16-19)36-2)20-11-14-33(15-12-20)28(35)26-23-9-4-10-24(23)30-31-26/h3,5-8,13,16,18,20,25H,4,9-12,14-15,17H2,1-2H3,(H,30,31)
• InChIKey: VWMSQEASTUHZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.948037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9941373
• LogD (pH = 7.4): 2.9990222
• Log P: 2.9990852
• 摩尔折射率: 139.7128 cm^3
• 极化性: 52.27166 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.33
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6