4-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 501105
• 分子式: C11H13ClN4OS2
• 平均质量: 316.83012
• 单一同位素质量: 316.02193074
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H13ClN4OS2/c1-7-15-16-11(19-7)18-4-2-3-13-10(17)9-5-8(12)6-14-9/h5-6,14H,2-4H2,1H3,(H,13,17)
• InChIKey: ABPRNIFIZJBJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.167803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6199701
• LogD (pH = 7.4): 1.6199656
• Log P: 1.6199727
• 摩尔折射率: 80.4819 cm^3
• 极化性: 29.75266 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6