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

• ChemBase编号: 691477
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N(C)C
• InChI: InChI=1S/C21H26F2N4O/c1-5-10-27-18-9-7-14(11-15(18)20(25-27)21(28)26(3)4)24-12-16-17(22)8-6-13(2)19(16)23/h5-6,8,14,24H,1,7,9-12H2,2-4H3
• InChIKey: BTKAPKHUNLFGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(2,6-difluoro-3-methylbenzyl)amino]-N,N-dimethyl-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): 0.94361144
• LogD (pH = 7.4): 2.6760154
• Log P: 3.494825
• 摩尔折射率: 118.3258 cm^3
• 极化性: 39.503384 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: 2.23
• LOG S: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6