N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 334533
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC(c1c(n(nc1)c1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H22FN5O/c1-12(23-20(27)19-16-8-3-4-9-18(16)24-25-19)17-11-22-26(13(17)2)15-7-5-6-14(21)10-15/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: GZTFPMUCVUPJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5229762
• LogD (pH = 7.4): 3.523072
• Log P: 3.5230744
• 摩尔折射率: 103.6214 cm^3
• 极化性: 38.244026 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4