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

• ChemBase编号: 688229
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-5-10-26-19-9-8-17(12-18(19)20(24-26)21(27)25(3)4)23-13-15-11-16(22)7-6-14(15)2/h5-7,11,17,23H,1,8-10,12-13H2,2-4H3
• InChIKey: SXIOAXGTFPRSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-fluoro-2-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-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(5-fluoro-2-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): 0.22748148
• LogD (pH = 7.4): 1.5134175
• Log P: 3.3521228
• 摩尔折射率: 118.1094 cm^3
• 极化性: 39.80375 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: 2.04
• LOG S: -4.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6