N-[2-(1H-pyrazol-1-yl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 698211
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-17-4-1-2-5-18(17)24-9-3-8-20-24)23-12-10-22(11-13-23)16-6-14-26-15-7-16/h1-5,8-9,16H,6-7,10-15H2,(H,21,25)
• InChIKey: VXHSNUQTMYSNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrazol-1-yl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(pyrazol-1-yl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-[2-(1H-pyrazol-1-yl)phenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.469308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21431959
• LogD (pH = 7.4): 1.5270326
• Log P: 2.110361
• 摩尔折射率: 108.256 cm^3
• 极化性: 41.286037 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3