3-(3-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 641189
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1[nH]c2c(c1CNC(=O)CC(c1cc(Cl)ccc1)c1cc(O)ccc1)CCC2
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H22ClN3O2/c23-16-6-1-4-14(10-16)19(15-5-2-7-17(27)11-15)12-22(28)24-13-21-18-8-3-9-20(18)25-26-21/h1-2,4-7,10-11,19,27H,3,8-9,12-13H2,(H,24,28)(H,25,26)
• InChIKey: SMPGVOIUBQSBQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438707
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.0753446
• LogD (pH = 7.4): 4.071574
• Log P: 4.0755067
• 摩尔折射率: 110.8053 cm^3
• 极化性: 42.001045 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 3.18
• LOG S: -5.96
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6