N-(pyrazin-2-yl)-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 645559
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1[nH]c(c2c1CCCC2)CCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H20N6O/c22-15(19-14-9-17-7-8-18-14)10-16-6-5-13-11-3-1-2-4-12(11)20-21-13/h7-9,16H,1-6,10H2,(H,20,21)(H,18,19,22)
• InChIKey: HSWWAHTWNKLODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrazin-2-yl)-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(pyrazin-2-yl)-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}acetamide
• 别名: N-pyrazin-2-yl-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.339187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.463642
• LogD (pH = 7.4): -0.7470851
• Log P: 0.21330754
• 摩尔折射率: 85.1563 cm^3
• 极化性: 31.44998 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -2.98
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6