N-cyclopropyl-3-(3-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 595357
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H18FN5O/c1-23-10-12(8-21-23)11-24(15-5-6-15)18(25)16-9-20-22-17(16)13-3-2-4-14(19)7-13/h2-4,7-10,15H,5-6,11H2,1H3,(H,20,22)
• InChIKey: DCHDFQKVGMISPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.507045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3689904
• LogD (pH = 7.4): 2.3687594
• Log P: 2.3690975
• 摩尔折射率: 104.325 cm^3
• 极化性: 35.384205 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5