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

• ChemBase编号: 556805
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c12c(nn(c1CCC(C2)N(C)C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-11-5-7-13(23-11)10-18-17(22)16-14-9-12(20(2)3)6-8-15(14)21(4)19-16/h5,7,12H,6,8-10H2,1-4H3,(H,18,22)
• InChIKey: ZBDMZDSMLRTBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(dimethylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(dimethylamino)-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: 14.088226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7533174
• LogD (pH = 7.4): -0.10884733
• Log P: 1.3839295
• 摩尔折射率: 101.6277 cm^3
• 极化性: 33.509277 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.92
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3