N-(2,3-dihydro-1H-inden-4-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 567496
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H24N6O/c25-18(21-17-6-2-4-15-3-1-5-16(15)17)23-10-7-22(8-11-23)9-12-24-14-19-13-20-24/h2,4,6,13-14H,1,3,5,7-12H2,(H,21,25)
• InChIKey: CYXOWDKWQXNOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6790841
• LogD (pH = 7.4): 1.6707215
• Log P: 1.7226292
• 摩尔折射率: 110.4889 cm^3
• 极化性: 36.437504 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4