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

• ChemBase编号: 767486
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCn1nc(cc1C)C)NCc1ccc(o1)C
• InChI: InChI=1S/C16H20N6O2S/c1-10-8-11(2)22(21-10)7-6-14-19-20-16(25-14)18-15(23)17-9-13-5-4-12(3)24-13/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,20,23)
• InChIKey: FTOSJYHDNJWYKE-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-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N'-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.322289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3350652
• LogD (pH = 7.4): 1.3375762
• Log P: 1.3381077
• 摩尔折射率: 108.7357 cm^3
• 极化性: 35.055344 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6