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

• ChemBase编号: 348880
• 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)N(Cc1occc1)C
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)11-20-14-7-8-17-16(10-14)18(21-23(17)4)19(24)22(3)12-15-6-5-9-25-15/h5-6,9,13-14,20H,7-8,10-12H2,1-4H3
• InChIKey: OPJWCUBXEMLQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9514677
• LogD (pH = 7.4): -0.27589476
• Log P: 2.2692995
• 摩尔折射率: 109.8242 cm^3
• 极化性: 37.2587 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: 1.47
• LOG S: -3.74
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5