1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 840329
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H27N5/c1-18-15-21(9-10-23-18)27-12-6-11-26(13-14-27)17-20-16-25(2)24-22(20)19-7-4-3-5-8-19/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3
• InChIKey: LPUUXSORWVZXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4798614
• LogD (pH = 7.4): 0.37082428
• Log P: 3.0874755
• 摩尔折射率: 122.1169 cm^3
• 极化性: 43.345684 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4