1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 747987
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C27H29N5O/c1-21-8-6-13-26(28-21)31-16-14-30(15-17-31)19-23-20-32(24-10-4-3-5-11-24)29-27(23)22-9-7-12-25(18-22)33-2/h3-13,18,20H,14-17,19H2,1-2H3
• InChIKey: NYGRWROVZWPNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3338122
• LogD (pH = 7.4): 4.6178727
• Log P: 5.1222606
• 摩尔折射率: 133.4865 cm^3
• 极化性: 52.559628 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5