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

• ChemBase编号: 656170
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(C)cccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-15(2)14-26-20-11-10-18(23-13-17-9-7-6-8-16(17)3)12-19(20)21(24-26)22(27)25(4)5/h6-9,15,18,23H,10-14H2,1-5H3
• InChIKey: HPELAVRTGGLINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-[(2-methylbenzyl)amino]-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): 0.54826117
• LogD (pH = 7.4): 1.6364536
• Log P: 3.7224743
• 摩尔折射率: 122.4745 cm^3
• 极化性: 42.1543 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5