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

• ChemBase编号: 599088
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C21H25N5/c1-15-6-8-16(9-7-15)19-12-24-25-20(19)17-5-3-11-26(13-17)14-18-4-2-10-23-21(18)22/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H2,22,23)(H,24,25)
• InChIKey: IBMLJBQTCMIWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.091989465
• LogD (pH = 7.4): 1.6047561
• Log P: 3.082126
• 摩尔折射率: 107.9638 cm^3
• 极化性: 41.50324 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: 3.17
• LOG S: -3.43
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4