2,3,5-trimethyl-6-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine

• ChemBase编号: 653082
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(c(nc1C)C)C)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1nc(C)c(nc1C)C)CC
• InChI: InChI=1S/C19H29N5/c1-6-15(7-2)19-16-10-24(9-8-17(16)22-23-19)11-18-14(5)20-12(3)13(4)21-18/h15H,6-11H2,1-5H3,(H,22,23)
• InChIKey: RUGSTBTVCLRXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• IUPAC传统名: 2,3,5-trimethyl-6-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• 别名: 3-(1-ethylpropyl)-5-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.699514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48964423
• LogD (pH = 7.4): 1.8393507
• Log P: 1.978755
• 摩尔折射率: 98.1316 cm^3
• 极化性: 37.43971 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5