4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole-3-carbonitrile

• ChemBase编号: 458268
• 分子式: C17H13N7
• 平均质量: 315.33202
• 单一同位素质量: 315.12324345
• SMILES: c1(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)c(n[nH]c1)C#N
• Canonical SMILES: N#Cc1n[nH]cc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H13N7/c18-7-15-14(10-22-24-15)13-6-16(23-17-12(13)3-5-20-17)21-9-11-2-1-4-19-8-11/h1-6,8,10H,9H2,(H,22,24)(H2,20,21,23)
• InChIKey: VFINCUDTZAJUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole-3-carbonitrile
• IUPAC传统名: 4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole-3-carbonitrile
• 别名: 4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.432678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7949475
• LogD (pH = 7.4): 1.9863943
• Log P: 1.9891896
• 摩尔折射率: 92.0764 cm^3
• 极化性: 35.26045 Å^3
• 极化表面积: 106.07 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: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -1.29
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 4