N-(1,4-dioxan-2-ylmethyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 769552
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C16H18FN3O4/c17-11-2-1-3-13(6-11)24-9-12-7-15(20-19-12)16(21)18-8-14-10-22-4-5-23-14/h1-3,6-7,14H,4-5,8-10H2,(H,18,21)(H,19,20)
• InChIKey: VAAUYHUVEQCBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1612877
• LogD (pH = 7.4): 1.1532432
• Log P: 1.1613926
• 摩尔折射率: 84.3064 cm^3
• 极化性: 31.755331 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.08
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6