3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 823806
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)Nc1nnc(s1)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N7OS/c1-12(11-15-6-4-5-8-19-15)20-17(26)21-18-23-22-16(27-18)7-9-25-14(3)10-13(2)24-25/h4-6,8,10,12H,7,9,11H2,1-3H3,(H2,20,21,23,26)
• InChIKey: IWSNKCVBOGOHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea
• 别名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(1-methyl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.328356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5493667
• LogD (pH = 7.4): 1.5945876
• Log P: 1.595687
• 摩尔折射率: 117.6342 cm^3
• 极化性: 39.148773 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.25
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7