3-(thiophen-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 325757
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1cscc1
• InChI: InChI=1S/C15H21N5OS/c21-15(2-1-14-3-10-22-11-14)19-7-4-18(5-8-19)6-9-20-13-16-12-17-20/h3,10-13H,1-2,4-9H2
• InChIKey: DABKKMZGCMDLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(thiophen-3-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3-thienyl)propanoyl]-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): -0.20865245
• LogD (pH = 7.4): 0.81061953
• Log P: 0.8665951
• 摩尔折射率: 98.9046 cm^3
• 极化性: 33.02738 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.75
• LOG S: -2.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6