5-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide

• ChemBase编号: 493672
• 分子式: C16H16N6O2S2
• 平均质量: 388.46724
• 单一同位素质量: 388.07761578
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4snnc4)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccnn1C)Nc1cnns1
• InChI: InChI=1S/C16H16N6O2S2/c1-21-11(6-7-18-21)16(24)22-8-2-3-10(22)12-4-5-13(25-12)15(23)19-14-9-17-20-26-14/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)
• InChIKey: ACELTTURNTYDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}-N-1,2,3-thiadiazol-5-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.137579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7010512
• LogD (pH = 7.4): 1.7003217
• Log P: 1.7010763
• 摩尔折射率: 111.1999 cm^3
• 极化性: 36.368053 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.8
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4