1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole

• ChemBase编号: 487984
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3n[nH]c4c3CCC4)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1n[nH]c3c1CCC3)cccc2
• InChI: InChI=1S/C27H29N5O3/c1-34-23-11-10-17(16-24(23)35-2)26-28-21-7-3-4-9-22(21)32(26)18-12-14-31(15-13-18)27(33)25-19-6-5-8-20(19)29-30-25/h3-4,7,9-11,16,18H,5-6,8,12-15H2,1-2H3,(H,29,30)
• InChIKey: OXDKKRHMKNJQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.9475765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6512096
• LogD (pH = 7.4): 3.7606876
• Log P: 3.7622962
• 摩尔折射率: 144.5141 cm^3
• 极化性: 52.306057 Å^3
• 极化表面积: 85.27 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: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.34
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3