4-chloro-1,3-dimethyl-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 732369
• 分子式: C14H16ClN3OS
• 平均质量: 309.81434
• 单一同位素质量: 309.07026083
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCCSc1ccccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCCSc1ccccc1
• InChI: InChI=1S/C14H16ClN3OS/c1-10-12(15)13(18(2)17-10)14(19)16-8-9-20-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)
• InChIKey: BPRPPLSETBCRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-[2-(phenylsulfanyl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-[2-(phenylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.341813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3010669
• LogD (pH = 7.4): 2.30109
• Log P: 2.3010907
• 摩尔折射率: 95.2614 cm^3
• 极化性: 31.754473 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.24
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5