3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 415419
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-12-10-13(2)24(21-12)15-8-9-23(11-15)18(25)19-17-16(20-22-26-17)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,19,25)
• InChIKey: ONMKIENAPWDLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.450159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6184707
• LogD (pH = 7.4): 2.617592
• Log P: 2.6212864
• 摩尔折射率: 112.9134 cm^3
• 极化性: 38.96044 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3