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

• ChemBase编号: 466297
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2n(c3ncccc3)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H27N5/c1-19-9-11-20(12-10-19)23-16-27-28-25(23)21-6-4-14-29(17-21)18-22-7-5-15-30(22)24-8-2-3-13-26-24/h2-3,5,7-13,15-16,21H,4,6,14,17-18H2,1H3,(H,27,28)
• InChIKey: NGLBSWQDFOVDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5340333
• LogD (pH = 7.4): 3.0719283
• Log P: 4.7925715
• 摩尔折射率: 132.8933 cm^3
• 极化性: 47.697216 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.98
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5