1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 687301
• 分子式: C27H29N5
• 平均质量: 423.55266
• 单一同位素质量: 423.24229595
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N5/c1-21-6-5-13-28-26(21)20-32-16-14-31(15-17-32)19-25-18-29-30-27(25)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-13,18H,14-17,19-20H2,1H3,(H,29,30)
• InChIKey: RLQNNVFNHRGVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.473445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5412447
• LogD (pH = 7.4): 4.301461
• Log P: 4.8479414
• 摩尔折射率: 131.2133 cm^3
• 极化性: 53.054066 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.99
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6