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

• ChemBase编号: 469374
• 分子式: C11H14ClN5OS2
• 平均质量: 331.84476
• 单一同位素质量: 331.03282977
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCCCSc1nnc(s1)C)Cl
• InChI: InChI=1S/C11H14ClN5OS2/c1-7-14-15-11(20-7)19-5-3-4-13-10(18)9-8(12)6-17(2)16-9/h6H,3-5H2,1-2H3,(H,13,18)
• InChIKey: RFJBSHWGETWUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.396945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4337946
• LogD (pH = 7.4): 1.4337591
• Log P: 1.4337978
• 摩尔折射率: 94.377 cm^3
• 极化性: 30.694696 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: 0.83
• LOG S: -2.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6