4-(1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 624150
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)n1cccn1
• InChI: InChI=1S/C15H16N6O2/c22-14(23)15(21-7-1-5-19-21)3-8-20(9-4-15)13-11-2-6-16-12(11)17-10-18-13/h1-2,5-7,10H,3-4,8-9H2,(H,22,23)(H,16,17,18)
• InChIKey: AQCIWMPYRNITQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6399715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0353831
• LogD (pH = 7.4): -1.4334041
• Log P: -1.0224162
• 摩尔折射率: 95.0523 cm^3
• 极化性: 31.495123 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.52
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3