2-{[(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 835355
• 分子式: C16H17N5S2
• 平均质量: 343.46968
• 单一同位素质量: 343.09253757
• SMILES: n1c(nn(c1CSc1sc(nn1)C)Cc1ccccc1)C1CC1
• Canonical SMILES: Cc1nnc(s1)SCc1nc(nn1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C16H17N5S2/c1-11-18-19-16(23-11)22-10-14-17-15(13-7-8-13)20-21(14)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
• InChIKey: XTVAIDLJDSZALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-{[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]sulfanyl}-5-methyl-1,3,4-thiadiazole
• 别名: 2-{[(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thio}-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2566051
• LogD (pH = 7.4): 3.2566373
• Log P: 3.2566378
• 摩尔折射率: 106.863 cm^3
• 极化性: 35.52866 Å^3
• 极化表面积: 56.49 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: 2.76
• LOG S: -4.06
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6