N-(1-methyl-1H-indazol-5-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 823187
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: C(=O)(N1CCSCC1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C13H16N4OS/c1-16-12-3-2-11(8-10(12)9-14-16)15-13(18)17-4-6-19-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,15,18)
• InChIKey: YBDOHKMNXUNJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(1-methylindazol-5-yl)thiomorpholine-4-carboxamide
• 别名: N-(1-methyl-1H-indazol-5-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.145338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1326438
• LogD (pH = 7.4): 1.1326586
• Log P: 1.1326594
• 摩尔折射率: 89.9823 cm^3
• 极化性: 30.269012 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1