1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 645337
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1(C2CCSCC2)CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H28N4S/c1-8-21-24(9-1)17-19-4-2-18(3-5-19)16-22-10-12-23(13-11-22)20-6-14-25-15-7-20/h1-5,8-9,20H,6-7,10-17H2
• InChIKey: ORWKFQQVNMVGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-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): -0.43919662
• LogD (pH = 7.4): 1.1519669
• Log P: 2.7667556
• 摩尔折射率: 118.6199 cm^3
• 极化性: 41.579964 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5