5-(3-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 576730
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H18FN3O3/c1-19(6-3-7-20)15(21)14-9-12(17-18-14)10-22-13-5-2-4-11(16)8-13/h2,4-5,8-9,20H,3,6-7,10H2,1H3,(H,17,18)
• InChIKey: GGUFUKXCGMWHCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.960623
• LogD (pH = 7.4): 0.9597678
• Log P: 0.9606352
• 摩尔折射率: 80.5726 cm^3
• 极化性: 29.82593 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: -0.4
• LOG S: -2.41
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7