5-(3-fluorophenoxymethyl)-N-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 412029
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1(CC1)CC(C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)10-18(6-7-18)20-17(23)16-9-14(21-22-16)11-24-15-5-3-4-13(19)8-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: FQEZVKKTLINPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(1-isobutylcyclopropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3672466
• LogD (pH = 7.4): 3.3591022
• Log P: 3.3673527
• 摩尔折射率: 90.0412 cm^3
• 极化性: 33.939262 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7