3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 632768
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n[nH]c3c2CCC3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6O2/c1-3-23-15(20-21(2)17(23)25)11-6-5-9-22(10-11)16(24)14-12-7-4-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: PJRABBJHTSLJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.945045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4297132
• LogD (pH = 7.4): 1.4297171
• Log P: 1.4297173
• 摩尔折射率: 94.4497 cm^3
• 极化性: 34.7216 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.56
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3