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

• ChemBase编号: 636939
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-5-23(6-2)14-8-10-17-16(11-14)18(21-22(17)4)19(24)20-12-15-9-7-13(3)25-15/h7,9,14H,5-6,8,10-12H2,1-4H3,(H,20,24)
• InChIKey: RGQDPIBAPDYPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(diethylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diethylamino)-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: 14.088219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2690839
• LogD (pH = 7.4): 0.06808088
• Log P: 2.0975454
• 摩尔折射率: 111.1249 cm^3
• 极化性: 37.18385 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3