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

• ChemBase编号: 783027
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(c(nc1C)C)C)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1nc(C)c(nc1C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-5-19(18-9-7-6-8-10-18)23-20-13-28(12-11-21(20)26-27-23)14-22-17(4)24-15(2)16(3)25-22/h6-10,19H,5,11-14H2,1-4H3,(H,26,27)
• InChIKey: QSDKWUGZOOCNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• IUPAC传统名: 2,3,5-trimethyl-6-{[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• 别名: 3-(1-phenylpropyl)-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: 14.513011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2109591
• LogD (pH = 7.4): 2.5374303
• Log P: 2.6679904
• 摩尔折射率: 113.6256 cm^3
• 极化性: 43.36181 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: 3.84
• LOG S: -4.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5