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

• ChemBase编号: 461139
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(c(nc1C)C)C)Cc1sccc1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCc2c(C1)c(n[nH]2)Cc1cccs1)C
• InChI: InChI=1S/C19H23N5S/c1-12-13(2)21-19(14(3)20-12)11-24-7-6-17-16(10-24)18(23-22-17)9-15-5-4-8-25-15/h4-5,8H,6-7,9-11H2,1-3H3,(H,22,23)
• InChIKey: QRZNYCHZOOTPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• IUPAC传统名: 2,3,5-trimethyl-6-{[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• 别名: 3-(2-thienylmethyl)-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: 14.477367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09995764
• LogD (pH = 7.4): 1.4525807
• Log P: 1.5933168
• 摩尔折射率: 101.34 cm^3
• 极化性: 38.31555 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4