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

• ChemBase编号: 549870
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-25(15-18-9-6-12-28-18)22(27)21-19-13-17(10-11-20(19)26(2)24-21)23-14-16-7-4-3-5-8-16/h3-9,12,17,23H,10-11,13-15H2,1-2H3
• InChIKey: DCLHEIADKKUVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(benzylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(benzylamino)-N-(2-furylmethyl)-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): -0.41530773
• LogD (pH = 7.4): 0.7203952
• Log P: 2.7494695
• 摩尔折射率: 120.6926 cm^3
• 极化性: 41.318188 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: 2.04
• LOG S: -4.29
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6