3-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 601751
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27N5O2/c1-14-21(15(2)25(3)23-14)19-13-20(26(4)24-19)22(29)27-10-8-16(9-11-27)17-6-5-7-18(28)12-17/h5-7,12-13,16,28H,8-11H2,1-4H3
• InChIKey: DTQOJAKPGIHZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]piperidin-4-yl}phenol
• 别名: 3-{1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3775163
• LogD (pH = 7.4): 2.3747876
• Log P: 2.3785906
• 摩尔折射率: 135.886 cm^3
• 极化性: 43.462967 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.32
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3