1-(2,3-dihydro-1H-indene-1-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 724718
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H23N5O/c24-18(17-6-5-15-3-1-2-4-16(15)17)22-10-7-21(8-11-22)9-12-23-14-19-13-20-23/h1-4,13-14,17H,5-12H2
• InChIKey: IUIQDLNALDDOFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20680958
• LogD (pH = 7.4): 1.1843258
• Log P: 1.2342663
• 摩尔折射率: 105.0113 cm^3
• 极化性: 35.45726 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4