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

• ChemBase编号: 529269
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C22H29N5O/c1-16-5-7-18(8-6-16)21-12-23-24-22(21)19-4-3-9-26(13-19)14-20-15-27(10-11-28)25-17(20)2/h5-8,12,15,19,28H,3-4,9-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: FYXDONNLGQZXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79491514
• LogD (pH = 7.4): 0.80127484
• Log P: 2.403395
• 摩尔折射率: 124.894 cm^3
• 极化性: 44.013912 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 2.55
• LOG S: -3.14
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6