2,2-dimethyl-N-[1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 587460
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)CSC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N4O3S/c1-20(2,3)19(26)22-17-7-10-21-24(17)14-8-11-23(12-9-14)18(25)16-6-5-15(27-16)13-28-4/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,22,26)
• InChIKey: DUOBMFRNRRLHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• 别名: 2,2-dimethyl-N-[1-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.330814
• LogD (pH = 7.4): 2.3308864
• Log P: 2.3308878
• 摩尔折射率: 123.0908 cm^3
• 极化性: 42.0982 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -6.55
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5