1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 827411
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCN(CC1)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-19-21(18-27(24-19)22-6-3-2-4-7-22)17-26-13-5-12-25(14-15-26)16-20-8-10-23-11-9-20/h2-4,6-11,18H,5,12-17H2,1H3
• InChIKey: GYMMFSVXOCMVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5514344
• LogD (pH = 7.4): 1.2067695
• Log P: 2.5457113
• 摩尔折射率: 110.9251 cm^3
• 极化性: 43.12467 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5