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

• ChemBase编号: 700435
• 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(c(F)ccc1)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-4-10-26-17-9-8-14(11-15(17)19(24-26)20(27)25(2)3)23-12-13-6-5-7-16(21)18(13)22/h4-7,14,23H,1,8-12H2,2-3H3
• InChIKey: FEFONAAFAZTCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-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-{[(2,3-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(2,3-difluorobenzyl)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): 0.16970831
• LogD (pH = 7.4): 1.8397815
• Log P: 2.9814034
• 摩尔折射率: 113.2846 cm^3
• 极化性: 37.742153 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: 1.66
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6