1-(3-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 705823
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C19H23N5O/c1-15-13-20-7-6-18(15)24-10-2-9-23(11-12-24)14-16-3-4-19(25-16)17-5-8-21-22-17/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)
• InChIKey: BBWPRFWMGQMFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.207327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5117469
• LogD (pH = 7.4): 0.30320314
• Log P: 2.3260984
• 摩尔折射率: 99.619 cm^3
• 极化性: 38.412266 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.68
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4