N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 446161
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(sc(nn1)CC)NC(=O)CCN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C16H22N6OS/c1-3-15-19-20-16(24-15)18-14(23)6-9-22-7-4-12(5-8-22)13-10-17-21(2)11-13/h4,10-11H,3,5-9H2,1-2H3,(H,18,20,23)
• InChIKey: GJGSDDMNFDDJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.439312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85000867
• LogD (pH = 7.4): 0.8143837
• Log P: 1.2104746
• 摩尔折射率: 109.3065 cm^3
• 极化性: 35.614567 Å^3
• 极化表面积: 75.94 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: 1.52
• LOG S: -3.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6