2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 584992
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1n(CC(=O)NCC2OCCC2)ccc1c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C)NCC1CCCO1
• InChI: InChI=1S/C22H25N5O2/c1-15-12-23-16(2)22(25-15)18-6-3-5-17(11-18)20-8-9-27(26-20)14-21(28)24-13-19-7-4-10-29-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,24,28)
• InChIKey: QFWZAEQUCFYZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{3-[3-(3,6-dimethyl-2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.182732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6078371
• LogD (pH = 7.4): 1.607957
• Log P: 1.6079586
• 摩尔折射率: 120.4172 cm^3
• 极化性: 44.84988 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.65
• LOG S: -4.32
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6