1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 426826
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nccc1)Cc1cc(CN2CCN(Cc3ncccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-2-9-23-22(8-1)19-26-12-5-11-25(14-15-26)17-20-6-3-7-21(16-20)18-27-13-4-10-24-27/h1-4,6-10,13,16H,5,11-12,14-15,17-19H2
• InChIKey: JAHBZNQXIGAWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-(pyridin-2-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): -0.55303395
• LogD (pH = 7.4): 1.1527327
• Log P: 2.5623276
• 摩尔折射率: 120.9657 cm^3
• 极化性: 42.426662 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