2-({[methyl(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbamoyl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase编号: 79317
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1(c(c2c(n1)CCCC2)N(C(=O)CSc1[n+](cccc1)[O-])C)C
• Canonical SMILES: O=C(N(c1n(C)nc2c1CCCC2)C)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C16H20N4O2S/c1-18(14(21)11-23-15-9-5-6-10-20(15)22)16-12-7-3-4-8-13(12)17-19(16)2/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: SEMFPDJBPNGRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[methyl(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbamoyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-({[methyl(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)carbamoyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• 别名: 2-({2-[methyl(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)amino]-2-oxoethyl}thio)pyridinium-1-olate

登记号

• MDL号: MFCD00115124
• PubChem SID: 162044080
• PubChem CID: 2774961

理论计算性质

• Acid pKa: 14.458495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0384715
• LogD (pH = 7.4): 1.0388454
• Log P: 1.0388502
• 摩尔折射率: 102.4118 cm^3
• 极化性: 34.350094 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true