1-cycloheptyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 314621
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6OS2/c1-11-17-19-15(24-11)23-9-8-16-14(22)13-10-21(20-18-13)12-6-4-2-3-5-7-12/h10,12H,2-9H2,1H3,(H,16,22)
• InChIKey: YLUQLVVXIXTAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4768465
• LogD (pH = 7.4): 2.4768307
• Log P: 2.4768493
• 摩尔折射率: 108.833 cm^3
• 极化性: 36.306072 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6