N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 495583
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: n1(c2c(cn1)C(NC(=O)c1nn(c(c1)C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C19H19F2N5O/c1-11-6-17(24-25(11)2)19(27)23-16-4-3-5-18-15(16)10-22-26(18)14-8-12(20)7-13(21)9-14/h6-10,16H,3-5H2,1-2H3,(H,23,27)
• InChIKey: GXHFCFOVDQPLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9093313
• LogD (pH = 7.4): 2.9094148
• Log P: 2.909416
• 摩尔折射率: 109.3346 cm^3
• 极化性: 36.13177 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3