N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 353365
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-19-9-5-8-14(19)15(21)16(22)20(2)10-13-11-6-3-4-7-12(11)17-18-13/h5,8-9H,3-4,6-7,10H2,1-2H3,(H,17,18)
• InChIKey: UAGKSOCGVBYPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6808232
• LogD (pH = 7.4): 1.6809337
• Log P: 1.6809351
• 摩尔折射率: 84.6958 cm^3
• 极化性: 31.326298 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.06
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4