3-(2H-1,3-benzodioxol-5-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-phenylpropanamide

• ChemBase编号: 364206
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1[nH]c2c(c1CNC(=O)CC(c1cc3c(OCO3)cc1)c1ccccc1)CCC2
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H23N3O3/c27-23(24-13-20-17-7-4-8-19(17)25-26-20)12-18(15-5-2-1-3-6-15)16-9-10-21-22(11-16)29-14-28-21/h1-3,5-6,9-11,18H,4,7-8,12-14H2,(H,24,27)(H,25,26)
• InChIKey: UYXFIKQPGNTIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3981483
• LogD (pH = 7.4): 3.3982596
• Log P: 3.398261
• 摩尔折射率: 109.7865 cm^3
• 极化性: 41.995396 Å^3
• 极化表面积: 76.24 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: 2.7
• LOG S: -5.21
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6