{4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 338512
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: c1(C(=O)N2C(COCC2)CO)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OCC1COCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O4/c17-11-2-1-3-14(6-11)24-9-12-7-15(19-18-12)16(22)20-4-5-23-10-13(20)8-21/h1-3,6-7,13,21H,4-5,8-10H2,(H,18,19)
• InChIKey: LZPKXTDHIWWZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol
• 别名: [4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.072423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74192953
• LogD (pH = 7.4): 0.74104226
• Log P: 0.74194205
• 摩尔折射率: 84.4519 cm^3
• 极化性: 31.687351 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.86
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5