2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 491079
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-10-19-20-16(24-10)23-8-4-7-17-14(21)12-9-11-5-3-6-13(11)18-15(12)22-2/h9H,3-8H2,1-2H3,(H,17,21)
• InChIKey: CSCCUHZHYZQQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.435999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1162093
• LogD (pH = 7.4): 2.116751
• Log P: 2.116758
• 摩尔折射率: 98.118 cm^3
• 极化性: 36.369045 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.69
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7