3-(3-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 597737
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C18H20FN5O/c1-23-10-8-20-16(23)7-4-9-24(2)18(25)15-12-21-22-17(15)13-5-3-6-14(19)11-13/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H,21,22)
• InChIKey: QXAVIJPNSSBMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.577669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4461313
• LogD (pH = 7.4): 2.1408815
• Log P: 2.1797194
• 摩尔折射率: 94.8433 cm^3
• 极化性: 36.116093 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6