5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 594467
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-15-7-9-20(30-15)14-25-24(29)23-21-13-18(8-10-22(21)28(2)27-23)26-19-11-16-5-3-4-6-17(16)12-19/h3-7,9,18-19,26H,8,10-14H2,1-2H3,(H,25,29)
• InChIKey: LTARHCNCZWZUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0884075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09477023
• LogD (pH = 7.4): 0.7386877
• Log P: 3.1136715
• 摩尔折射率: 128.6804 cm^3
• 极化性: 44.043743 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.14
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5