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

• ChemBase编号: 541339
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCc2nnc(s2)CC)cc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-16-21-22-17(26-16)10-19-18(25)20-15-7-5-14(6-8-15)11-24-13(3)9-12(2)23-24/h5-9H,4,10-11H2,1-3H3,(H2,19,20,25)
• InChIKey: LLPYFBDDYWPQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9778677
• LogD (pH = 7.4): 1.9806024
• Log P: 1.9806377
• 摩尔折射率: 116.09 cm^3
• 极化性: 38.169014 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.68
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6