N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 515737
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C17H23FN4O2/c1-21(2)8-5-9-22(3)17(23)16-11-14(19-20-16)12-24-15-7-4-6-13(18)10-15/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H,19,20)
• InChIKey: YJPYFXKPPUHHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.153566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6541243
• LogD (pH = 7.4): -0.22310245
• Log P: 1.3409932
• 摩尔折射率: 92.2994 cm^3
• 极化性: 34.35278 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8