1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 399278
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H24N6O/c1-15-14-21-7-6-18(15)25-9-4-10-26(12-11-25)20(27)17-13-16(22-23-17)19-5-3-8-24(19)2/h3,5-8,13-14H,4,9-12H2,1-2H3,(H,22,23)
• InChIKey: PWKHZYUECUCRKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.56123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86147225
• LogD (pH = 7.4): 0.91698265
• Log P: 1.3654985
• 摩尔折射率: 107.0902 cm^3
• 极化性: 40.462654 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3