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

• ChemBase编号: 392980
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)14-4-8-24(22-14)18(17(25)26)5-9-23(10-6-18)16-13-3-7-19-15(13)20-11-21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,25,26)(H,19,20,21)
• InChIKey: DHACMZKXJCGLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-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: 3.8365803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34970284
• LogD (pH = 7.4): -0.049743768
• Log P: 0.3639534
• 摩尔折射率: 108.8452 cm^3
• 极化性: 36.91978 Å^3
• 极化表面积: 99.93 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: 2
• Log P: 1.85
• LOG S: -2.97
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4