4-[4-ethyl-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: 833244
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1cccn1
• InChI: InChI=1S/C19H23N9/c1-2-28-16(12-27-9-3-7-23-27)24-25-18(28)14-5-10-26(11-6-14)19-15-4-8-20-17(15)21-13-22-19/h3-4,7-9,13-14H,2,5-6,10-12H2,1H3,(H,20,21,22)
• InChIKey: ZTVOESWXDHBHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-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-ethyl-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-ethyl-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): -0.16383077
• LogD (pH = 7.4): 1.1430035
• Log P: 1.3382897
• 摩尔折射率: 120.3997 cm^3
• 极化性: 39.926956 Å^3
• 极化表面积: 93.34 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.9
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5