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

• ChemBase编号: 756364
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(ncc(c1)CN1CCN(c2c(cncc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-18-14-22-9-8-21(18)25-11-5-10-24(12-13-25)16-19-15-23-26(17-19)20-6-3-2-4-7-20/h2-4,6-9,14-15,17H,5,10-13,16H2,1H3
• InChIKey: XMEYCNXFVBOCGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.430811
• LogD (pH = 7.4): 1.39951
• Log P: 3.0944095
• 摩尔折射率: 107.2607 cm^3
• 极化性: 40.8811 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: 2.95
• LOG S: -3.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4