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

• ChemBase编号: 407530
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSc2sc(nn2)C)cc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H19N5OS2/c1-11-10-12(2)22(21-11)15-6-4-14(5-7-15)16(23)18-8-9-24-17-20-19-13(3)25-17/h4-7,10H,8-9H2,1-3H3,(H,18,23)
• InChIKey: MXDUFFAJEHWRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2156084
• LogD (pH = 7.4): 2.216909
• Log P: 2.2169256
• 摩尔折射率: 104.4323 cm^3
• 极化性: 38.80709 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.16
• LOG S: -4.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6