N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 777262
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1n(c(c(c1C)CCNC(=O)c1sc(cc1)C1OCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C18H25N3O2S/c1-4-21-13(3)14(12(2)20-21)9-10-19-18(22)17-8-7-16(24-17)15-6-5-11-23-15/h7-8,15H,4-6,9-11H2,1-3H3,(H,19,22)
• InChIKey: XNVXEPMEZYXCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5606225
• LogD (pH = 7.4): 2.5629284
• Log P: 2.562958
• 摩尔折射率: 108.2462 cm^3
• 极化性: 36.39245 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6