1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(2-methoxyphenyl)pyrrolidine

• ChemBase编号: 691509
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O2/c1-23-16-10-3-2-6-13(16)15-9-5-11-21(15)18(22)17-12-7-4-8-14(12)19-20-17/h2-3,6,10,15H,4-5,7-9,11H2,1H3,(H,19,20)
• InChIKey: JARZCOMARKHBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(2-methoxyphenyl)pyrrolidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(2-methoxyphenyl)pyrrolidine
• 别名: 3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.905191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7654142
• LogD (pH = 7.4): 2.765418
• Log P: 2.765418
• 摩尔折射率: 89.4449 cm^3
• 极化性: 33.36825 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3