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

• ChemBase编号: 832914
• 分子式: C16H21N7OS2
• 平均质量: 391.51424
• 单一同位素质量: 391.12490033
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)Nc1nnc(s1)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H21N7OS2/c1-10-7-11(2)23(21-10)6-5-14-19-20-15(26-14)18-16(24)22(4)8-13-9-25-12(3)17-13/h7,9H,5-6,8H2,1-4H3,(H,18,20,24)
• InChIKey: MREWINBFFADFTA-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-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N'-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.284788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1612821
• LogD (pH = 7.4): 1.1647168
• Log P: 1.1653053
• 摩尔折射率: 115.2187 cm^3
• 极化性: 37.822067 Å^3
• 极化表面积: 88.83 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: 1.31
• LOG S: -3.17
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6