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

• ChemBase编号: 732293
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1c2c(n[nH]1)CCC2)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)26(24-14)16-8-5-4-6-9-16)12-21(27)25(3)13-20-17-10-7-11-19(17)22-23-20/h4-6,8-9H,7,10-13H2,1-3H3,(H,22,23)
• InChIKey: SRUGFNMBKQEPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4967327
• LogD (pH = 7.4): 2.498392
• Log P: 2.4984133
• 摩尔折射率: 107.719 cm^3
• 极化性: 40.538177 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5