2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 432890
• 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)NCC1(CC1)Cn1nccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-19(17(2)26(24-16)18-7-4-3-5-8-18)13-20(27)22-14-21(9-10-21)15-25-12-6-11-23-25/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,22,27)
• InChIKey: WNVIFTQJXHAXBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.240931
• LogD (pH = 7.4): 2.2419543
• Log P: 2.2419674
• 摩尔折射率: 117.0023 cm^3
• 极化性: 40.700623 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7