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

• ChemBase编号: 509315
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)12-23(4)15-7-9-18-17(10-15)19(22-24(18)5)20(25)21-11-16-8-6-14(3)26-16/h6,8,13,15H,7,9-12H2,1-5H3,(H,21,25)
• InChIKey: TXEMIUIVEDIKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[isobutyl(methyl)amino]-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: 14.088236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79448724
• LogD (pH = 7.4): 0.34950998
• Log P: 2.6282327
• 摩尔折射率: 115.3719 cm^3
• 极化性: 39.022343 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: 3.19
• LOG S: -4.76
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5