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

• ChemBase编号: 462345
• 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)NCc1occc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccco1)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-25(15-16-7-4-3-5-8-16)22(27)21-19-13-17(10-11-20(19)26(2)24-21)23-14-18-9-6-12-28-18/h3-9,12,17,23H,10-11,13-15H2,1-2H3
• InChIKey: ZIJNYIITJCAUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(furan-2-ylmethyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(furan-2-ylmethyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[(2-furylmethyl)amino]-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): 0.14576773
• LogD (pH = 7.4): 1.8732604
• Log P: 2.7494695
• 摩尔折射率: 120.6926 cm^3
• 极化性: 41.318165 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: -4.13
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6