N-(furan-2-ylmethyl)-1-methyl-3-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 756108
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N(Cc1cccs1)Cc1ccco1)C
• InChI: InChI=1S/C19H23N3O2S/c1-14(2)10-15-11-18(21(3)20-15)19(23)22(12-16-6-4-8-24-16)13-17-7-5-9-25-17/h4-9,11,14H,10,12-13H2,1-3H3
• InChIKey: RSTXXTZAZPPLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-3-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-5-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-3-isobutyl-1-methyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6045845
• LogD (pH = 7.4): 3.6046665
• Log P: 3.6046674
• 摩尔折射率: 110.5847 cm^3
• 极化性: 37.425144 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7