N-(cyclopropylmethyl)-5-(3-fluorophenoxymethyl)-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 776229
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)22(10-13-6-7-13)18(23)17-9-15(20-21-17)11-24-16-5-3-4-14(19)8-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: VSBWEYXVFIQWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(3-fluorophenoxymethyl)-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(3-fluorophenoxymethyl)-N-isopropyl-1H-pyrazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-[(3-fluorophenoxy)methyl]-N-isopropyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1447253
• LogD (pH = 7.4): 3.1438537
• Log P: 3.1447377
• 摩尔折射率: 90.5243 cm^3
• 极化性: 33.93922 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7