1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 724701
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H25N5OS/c24-18(17-12-15-4-2-1-3-5-16(15)25-17)22-9-6-21(7-10-22)8-11-23-14-19-13-20-23/h12-14H,1-11H2
• InChIKey: MAFXPKMUWHWLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-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): 1.8933061
• LogD (pH = 7.4): 2.5815175
• Log P: 2.6035628
• 摩尔折射率: 112.0576 cm^3
• 极化性: 37.460224 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: 2.15
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4