5-(3-fluorophenoxymethyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 735946
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C19H24FN3O3/c1-23(10-9-19(25)7-2-3-8-19)18(24)17-12-15(21-22-17)13-26-16-6-4-5-14(20)11-16/h4-6,11-12,25H,2-3,7-10,13H2,1H3,(H,21,22)
• InChIKey: NRAQQPXWBSKYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2390935
• LogD (pH = 7.4): 2.2382383
• Log P: 2.2391057
• 摩尔折射率: 96.8754 cm^3
• 极化性: 36.427967 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.58
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7