N,N-dimethyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine-2-carboxamide

• ChemBase编号: 414417
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1n(ccc1c1cc(c2nc(C(=O)N(C)C)cnc2)ccc1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1cccc(c1)c1ccn(n1)Cc1ccccn1)C
• InChI: InChI=1S/C22H20N6O/c1-27(2)22(29)21-14-23-13-20(25-21)17-7-5-6-16(12-17)19-9-11-28(26-19)15-18-8-3-4-10-24-18/h3-14H,15H2,1-2H3
• InChIKey: FAOLDEOUOSFZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{3-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2462718
• LogD (pH = 7.4): 2.3032467
• Log P: 2.3040278
• 摩尔折射率: 120.6093 cm^3
• 极化性: 44.25752 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5