1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 594822
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1cc(CN2CCCN(CC2)Cc2ccccn2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C23H29N5/c1-19-15-20(2)23(28-12-5-9-25-28)21(16-19)17-26-10-6-11-27(14-13-26)18-22-7-3-4-8-24-22/h3-5,7-9,12,15-16H,6,10-11,13-14,17-18H2,1-2H3
• InChIKey: DRVKPPOIDKIODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)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): 0.23268917
• LogD (pH = 7.4): 1.8130678
• Log P: 3.5226557
• 摩尔折射率: 115.8938 cm^3
• 极化性: 44.893143 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: 2.48
• LOG S: -1.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5