5-(benzylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 539185
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H28N4O2/c1-3-27-21-12-11-18(24-15-17-8-5-4-6-9-17)14-20(21)22(25-27)23(28)26(2)16-19-10-7-13-29-19/h4-10,13,18,24H,3,11-12,14-16H2,1-2H3
• InChIKey: VBZLGURSRRVMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(benzylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(benzylamino)-1-ethyl-N-(2-furylmethyl)-N-methyl-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): -0.05822578
• LogD (pH = 7.4): 1.0787652
• Log P: 3.1062775
• 摩尔折射率: 125.4412 cm^3
• 极化性: 43.158943 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6