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

• ChemBase编号: 515747
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C20H22FN5O/c1-25(20(27)19-16-5-3-4-6-17(16)26(2)24-19)12-14-11-22-23-18(14)13-7-9-15(21)10-8-13/h7-11H,3-6,12H2,1-2H3,(H,22,23)
• InChIKey: XATYVKSBPJVHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5056067
• LogD (pH = 7.4): 3.5057297
• Log P: 3.5057313
• 摩尔折射率: 114.2555 cm^3
• 极化性: 38.904083 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4