4-ethyl-1-methyl-3-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 411620
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C2(CC2)Cn2nccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-3-24-15(20-21(2)17(24)26)14-5-11-22(12-6-14)16(25)18(7-8-18)13-23-10-4-9-19-23/h4,9-10,14H,3,5-8,11-13H2,1-2H3
• InChIKey: OWSXAWSRZBQHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9324116
• LogD (pH = 7.4): 0.9325425
• Log P: 0.9325442
• 摩尔折射率: 108.0801 cm^3
• 极化性: 36.903194 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.08
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5