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

• ChemBase编号: 359959
• 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)NCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)14-26-20-10-9-17(12-19(20)21(24-26)22(27)25(3)4)23-13-16-7-6-8-18(11-16)28-5/h6-8,11,15,17,23H,9-10,12-14H2,1-5H3
• InChIKey: LEKSIODLHVIVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-methoxyphenyl)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]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-5-[(3-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): -0.083838716
• LogD (pH = 7.4): 1.1686589
• Log P: 3.0513816
• 摩尔折射率: 123.8965 cm^3
• 极化性: 42.90291 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: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5