4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 715526
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1cccn1
• InChI: InChI=1S/C18H21N9/c1-25-15(11-27-8-2-6-22-27)23-24-17(25)13-4-9-26(10-5-13)18-14-3-7-19-16(14)20-12-21-18/h2-3,6-8,12-13H,4-5,9-11H2,1H3,(H,19,20,21)
• InChIKey: XKWDLTHDRUSWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5206747
• LogD (pH = 7.4): 0.78619504
• Log P: 0.9814818
• 摩尔折射率: 115.6511 cm^3
• 极化性: 38.089558 Å^3
• 极化表面积: 93.34 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.35
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 4