N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 766383
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H19N5O/c1-3-19-9(2)10(8-16-19)7-15-14(20)13-11-5-4-6-12(11)17-18-13/h8H,3-7H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: ZPDNAPQRAIEXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.019519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.217849
• LogD (pH = 7.4): 1.2180742
• Log P: 1.2180781
• 摩尔折射率: 89.6755 cm^3
• 极化性: 28.252798 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4