1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 722514
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c1-22-19(15-18(21-22)16-5-3-2-4-6-16)20(25)24-11-9-23(10-12-24)17-7-13-26-14-8-17/h2-6,15,17H,7-14H2,1H3
• InChIKey: HPIKWPPVGDRHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2-methyl-5-phenylpyrazole-3-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23803608
• LogD (pH = 7.4): 1.9219078
• Log P: 2.351955
• 摩尔折射率: 118.9781 cm^3
• 极化性: 42.401154 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3