1-benzyl-N,N-dimethyl-5-{[(4-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 704159
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccc(cc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O/c1-18-9-11-19(12-10-18)16-26-21-13-14-23-22(15-21)24(25(30)28(2)3)27-29(23)17-20-7-5-4-6-8-20/h4-12,21,26H,13-17H2,1-3H3
• InChIKey: TXFPRNMCIHBSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[(4-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[(4-methylphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(4-methylbenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0321473
• LogD (pH = 7.4): 2.139815
• Log P: 4.2026443
• 摩尔折射率: 133.3429 cm^3
• 极化性: 46.232605 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6