3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 534438
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(nccc2)N)CC1)c1c(C)cccc1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H25N5/c1-15-5-2-3-7-18(15)19-13-24-25-20(19)16-8-11-26(12-9-16)14-17-6-4-10-23-21(17)22/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,22,23)(H,24,25)
• InChIKey: URXNRMPOMRYBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13459353
• LogD (pH = 7.4): 1.9317195
• Log P: 3.040569
• 摩尔折射率: 108.0626 cm^3
• 极化性: 41.504307 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.07
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4