2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 496782
• 分子式: C24H22N6O
• 平均质量: 410.47108
• 单一同位素质量: 410.18550935
• SMILES: n1n(ccc1c1cc(c2nc(C(=O)N3CCCC3)cnc2)ccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C24H22N6O/c31-24(29-10-1-2-11-29)23-16-26-15-22(27-23)20-7-3-6-19(13-20)21-8-12-30(28-21)17-18-5-4-9-25-14-18/h3-9,12-16H,1-2,10-11,17H2
• InChIKey: LEXCZINKPJWQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(1-pyrrolidinylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4854379
• LogD (pH = 7.4): 2.6261299
• Log P: 2.6283534
• 摩尔折射率: 128.6725 cm^3
• 极化性: 47.21036 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: 1.77
• LOG S: -2.4
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5