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

• ChemBase编号: 710684
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(OC)cccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)14-26-19-11-10-17(12-18(19)21(24-26)22(27)25(3)4)23-13-16-8-6-7-9-20(16)28-5/h6-9,15,17,23H,10-14H2,1-5H3
• InChIKey: IMLCOJHFKSEGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methoxyphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methoxyphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-5-[(2-methoxybenzyl)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: 1
• LogD (pH = 5.5): 0.04833655
• LogD (pH = 7.4): 1.5684255
• Log P: 3.0513816
• 摩尔折射率: 123.8965 cm^3
• 极化性: 42.90312 Å^3
• 极化表面积: 59.39 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: 2.05
• LOG S: -4.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5