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

• ChemBase编号: 369470
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C21H25F3N4O/c1-4-11-28-18-10-9-16(12-17(18)19(26-28)20(29)27(2)3)25-13-14-5-7-15(8-6-14)21(22,23)24/h4-8,16,25H,1,9-13H2,2-3H3
• InChIKey: ALGKUZDOFIQPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-({[4-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-({[4-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[4-(trifluoromethyl)benzyl]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): 0.434224
• LogD (pH = 7.4): 1.6717061
• Log P: 3.573848
• 摩尔折射率: 118.8255 cm^3
• 极化性: 39.40337 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6