N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 821876
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-21(2)15-22(12-14-27-21,16-7-4-3-5-8-16)11-13-23-20(26)19-17-9-6-10-18(17)24-25-19/h3-5,7-8H,6,9-15H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: FQLLCHORMOHNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.428776
• LogD (pH = 7.4): 3.4287794
• Log P: 3.4287803
• 摩尔折射率: 107.8598 cm^3
• 极化性: 40.747204 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5