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

• ChemBase编号: 721525
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(Cc1n[nH]c2c1CCC2)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N(Cc1n[nH]c2c1CCC2)C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-3-25-19(14-8-5-4-6-9-14)23-26(20(25)28)13-18(27)24(2)12-17-15-10-7-11-16(15)21-22-17/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,22)
• InChIKey: MMXBJFSFHYSOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1756735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0986657
• LogD (pH = 7.4): 2.0987756
• Log P: 2.098777
• 摩尔折射率: 106.7688 cm^3
• 极化性: 39.66097 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6