1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-2-carboxamide

• ChemBase编号: 689693
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C17H20N4OS2/c1-11-6-4-7-13-10-14(21(3)15(11)13)16(22)18-8-5-9-23-17-20-19-12(2)24-17/h4,6-7,10H,5,8-9H2,1-3H3,(H,18,22)
• InChIKey: RDKRVVGGYBAFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.104769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7719007
• LogD (pH = 7.4): 2.7719033
• Log P: 2.7719033
• 摩尔折射率: 101.9427 cm^3
• 极化性: 38.764523 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6