N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584507
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1[nH]nc2c1CCC2)C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)8-12-9-16(22(4)20-12)17(23)21(3)10-15-13-6-5-7-14(13)18-19-15/h9,11H,5-8,10H2,1-4H3,(H,18,19)
• InChIKey: CDPQLMBURKVLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0119898
• LogD (pH = 7.4): 2.012842
• Log P: 2.012853
• 摩尔折射率: 102.7136 cm^3
• 极化性: 33.755215 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
• Acid pKa: 15.661682
• 质子受体: 3