N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-6-carboxamide

• ChemBase编号: 606406
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C15H16N4OS2/c1-10-18-19-15(22-10)21-8-2-6-17-14(20)12-4-3-11-5-7-16-13(11)9-12/h3-5,7,9,16H,2,6,8H2,1H3,(H,17,20)
• InChIKey: VVHABEAVHVWRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-6-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.736356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1148021
• LogD (pH = 7.4): 2.1148047
• Log P: 2.1148047
• 摩尔折射率: 92.1273 cm^3
• 极化性: 35.236664 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.81
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6