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

• ChemBase编号: 318023
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(F)cccc1F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)cccc1F)C(=O)N(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-4-10-26-18-9-8-13(11-14(18)19(24-26)20(27)25(2)3)23-12-15-16(21)6-5-7-17(15)22/h4-7,13,23H,1,8-12H2,2-3H3
• InChIKey: PCMBEDZWMOIVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-difluorophenyl)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-difluorophenyl)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-difluorobenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.73
• LOG S: -4.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.2846 cm^3
• 极化性: 37.744133 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.459252
• LogD (pH = 7.4): 2.193078
• Log P: 2.9814034