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

• ChemBase编号: 588666
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-14(2)12-22-16-9-10-18-17(11-16)19(20(25)21-3)23-24(18)13-15-7-5-4-6-8-15/h4-8,14,16,22H,9-13H2,1-3H3,(H,21,25)
• InChIKey: YMRCJBHTHKRVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(isobutylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23520622
• LogD (pH = 7.4): 0.44324476
• Log P: 2.9853768
• 摩尔折射率: 112.5366 cm^3
• 极化性: 38.54694 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5