5-(oxolan-2-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 724268
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1sc(cc1)C1OCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(s1)C1CCCO1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-12(2)22(11-15-13(3)20-21(5)14(15)4)19(23)18-9-8-17(25-18)16-7-6-10-24-16/h8-9,12,16H,6-7,10-11H2,1-5H3
• InChIKey: AGEUNMQWXOSIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-(oxolan-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-isopropyl-5-(tetrahydrofuran-2-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9124768
• LogD (pH = 7.4): 2.914522
• Log P: 2.914548
• 摩尔折射率: 112.8067 cm^3
• 极化性: 38.226765 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5