2,5-dimethyl-3-(3-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 439589
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1n(ccc1c1cc(c2nc(cnc2C)C)ccc1)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C22H27N5/c1-16-13-23-17(2)22(24-16)20-8-4-7-19(12-20)21-9-11-27(25-21)15-18-6-5-10-26(3)14-18/h4,7-9,11-13,18H,5-6,10,14-15H2,1-3H3
• InChIKey: NLEQNOIZVXQNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(3-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(3-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2,5-dimethyl-3-(3-{1-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5522688
• LogD (pH = 7.4): 0.7603549
• Log P: 2.8236163
• 摩尔折射率: 119.5293 cm^3
• 极化性: 44.49047 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.76
• LOG S: -4.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4