N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 323349
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1n(c2c(c1CNC(=O)c1c(cco1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1occc1C)nn2C
• InChI: InChI=1S/C16H17N3O2/c1-10-4-5-14-12(8-10)13(18-19(14)3)9-17-16(20)15-11(2)6-7-21-15/h4-8H,9H2,1-3H3,(H,17,20)
• InChIKey: RJBQQDHARDDMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-methylfuran-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.364139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.387328
• LogD (pH = 7.4): 2.3873343
• Log P: 2.3873346
• 摩尔折射率: 91.8279 cm^3
• 极化性: 31.060698 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.69
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3