2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 367096
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1(c(nc(n1)CC(=O)N)CSCC1CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSCC1CC1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H19N5OS2/c1-10-19-13-5-4-12(6-14(13)25-10)22-17(9-24-8-11-2-3-11)20-16(21-22)7-15(18)23/h4-6,11H,2-3,7-9H2,1H3,(H2,18,23)
• InChIKey: FHGWADOJMLJJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-{[(cyclopropylmethyl)thio]methyl}-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4398775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5731487
• LogD (pH = 7.4): 2.576781
• Log P: 2.5768275
• 摩尔折射率: 100.808 cm^3
• 极化性: 40.001118 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7