1-ethyl-N-(furan-3-ylmethyl)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 603765
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(CO)(C)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C)(C)C
• InChI: InChI=1S/C21H32N4O3/c1-5-25-18-7-6-16(22-13-21(2,3)14-26)10-17(18)19(23-25)20(27)24(4)11-15-8-9-28-12-15/h8-9,12,16,22,26H,5-7,10-11,13-14H2,1-4H3
• InChIKey: COBQTVPVABUWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3665355
• LogD (pH = 7.4): -0.2556915
• Log P: 1.803336
• 摩尔折射率: 120.8681 cm^3
• 极化性: 41.571285 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.14
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7