2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-cyclopropyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 428068
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nc(nn1CCO)C1CC1)c1sc2c(c1)CCCCC2
• Canonical SMILES: OCCn1nc(nc1c1cc2c(s1)CCCCC2)C1CC1
• InChI: InChI=1S/C16H21N3OS/c20-9-8-19-16(17-15(18-19)11-6-7-11)14-10-12-4-2-1-3-5-13(12)21-14/h10-11,20H,1-9H2
• InChIKey: UCQCMGNOGMWRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-cyclopropyl-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-cyclopropyl-1,2,4-triazol-1-yl)ethanol
• 别名: 2-[3-cyclopropyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8628635
• LogD (pH = 7.4): 3.8628755
• Log P: 3.8628755
• 摩尔折射率: 106.4642 cm^3
• 极化性: 32.449013 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.01
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4