N-[1-(furan-2-yl)ethyl]-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 327756
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N(C(c2occc2)C)C)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C19H21N3O4/c1-13(18-8-5-9-25-18)22(2)19(23)17-10-14(20-21-17)12-26-16-7-4-6-15(11-16)24-3/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: JLIUNTYYYGBIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-5-[(3-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4916866
• LogD (pH = 7.4): 2.4908075
• Log P: 2.491699
• 摩尔折射率: 97.084 cm^3
• 极化性: 36.616333 Å^3
• 极化表面积: 80.59 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.64
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 7