N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 666077
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: n1[nH]c2c(c1CNc1nc3[nH]ccc3cc1)CCC2
• Canonical SMILES: C1Cc2c(C1)[nH]nc2CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5/c1-2-10-11(3-1)18-19-12(10)8-16-13-5-4-9-6-7-15-14(9)17-13/h4-7H,1-3,8H2,(H,18,19)(H2,15,16,17)
• InChIKey: XLLLWHCTYYJKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.157752
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5354652
• LogD (pH = 7.4): 2.1514716
• Log P: 2.1709414
• 摩尔折射率: 76.138 cm^3
• 极化性: 27.988007 Å^3
• 极化表面积: 69.39 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: 2
• 质子供体: 3
• Log P: 2.09
• LOG S: -2.83
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3