5-{[(3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 791604
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-16(2)14-27-21-11-10-18(13-20(21)22(24-27)23(28)25(3)4)26(5)15-17-8-7-9-19(12-17)29-6/h7-9,12,16,18H,10-11,13-15H2,1-6H3
• InChIKey: OXJGKMICYGQKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-5-[(3-methoxybenzyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24214305
• LogD (pH = 7.4): 1.8434122
• Log P: 3.4344296
• 摩尔折射率: 129.1912 cm^3
• 极化性: 44.744568 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.52
• LOG S: -3.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5