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

• ChemBase编号: 623318
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2c(cncc2)C)CCN(Cc2c(Cn3nccc3)cccc2)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-19-16-23-10-8-22(19)26-12-5-11-25(14-15-26)17-20-6-2-3-7-21(20)18-27-13-4-9-24-27/h2-4,6-10,13,16H,5,11-12,14-15,17-18H2,1H3
• InChIKey: KHLQSQKQDCRJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91892177
• LogD (pH = 7.4): 0.81138957
• Log P: 3.1609242
• 摩尔折射率: 122.415 cm^3
• 极化性: 41.949657 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.2
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5