N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 548244
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc(s1)C1CCCO1)C)CC
• InChI: InChI=1S/C18H25N3O2S/c1-4-13(5-2)21-17(11-12(3)20-21)19-18(22)16-9-8-15(24-16)14-7-6-10-23-14/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: NGHCILXIPURJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.028968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9181855
• LogD (pH = 7.4): 3.918725
• Log P: 3.9187417
• 摩尔折射率: 108.0074 cm^3
• 极化性: 36.65284 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: 3.22
• LOG S: -4.48
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6