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

• ChemBase编号: 588316
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)10-20-14-6-8-17-16(9-14)18(22-23(17)4)19(24)21-11-15-7-5-13(3)25-15/h5,7,12,14,20H,6,8-11H2,1-4H3,(H,21,24)
• InChIKey: HIRQXBLUZDOYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(isobutylamino)-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: 14.08843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9756062
• LogD (pH = 7.4): -0.30040523
• Log P: 2.2451847
• 摩尔折射率: 110.0772 cm^3
• 极化性: 37.183857 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 2.65
• LOG S: -4.92
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5