N-methyl-3-phenyl-N-(thian-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 624508
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)N(C2CCSCC2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)C1CCSCC1
• InChI: InChI=1S/C16H19N3OS/c1-19(13-7-9-21-10-8-13)16(20)14-11-17-18-15(14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18)
• InChIKey: UQNBFBDTBRCOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-(thian-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-(thian-4-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-phenyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.812171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4611294
• LogD (pH = 7.4): 2.460991
• Log P: 2.461158
• 摩尔折射率: 87.8345 cm^3
• 极化性: 34.314827 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3