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

• ChemBase编号: 838473
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nccc1)Cc1ccc(CN2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-4-22(16-23-9-1)18-26-12-3-11-25(14-15-26)17-20-5-7-21(8-6-20)19-27-13-2-10-24-27/h1-2,4-10,13,16H,3,11-12,14-15,17-19H2
• InChIKey: YIJYCIMEBAQOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82175195
• LogD (pH = 7.4): 0.8364942
• Log P: 2.4808557
• 摩尔折射率: 121.4879 cm^3
• 极化性: 42.425762 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -0.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6