N-methyl-2-(pyrazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 619932
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cc1cnccn1
• InChI: InChI=1S/C15H19N5O/c1-20(15(21)8-11-9-16-6-7-17-11)10-14-12-4-2-3-5-13(12)18-19-14/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)
• InChIKey: XLWOHHXUXZYWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyrazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(pyrazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-pyrazin-2-yl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5282705
• LogD (pH = 7.4): 0.5283845
• Log P: 0.52838594
• 摩尔折射率: 79.5869 cm^3
• 极化性: 30.00184 Å^3
• 极化表面积: 74.77 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: 0.06
• LOG S: -2.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4