5-methyl-4-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 831769
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C17H23N5O2/c1-13-15(17(24)20-19-13)10-16(23)22-7-3-6-21(8-9-22)12-14-4-2-5-18-11-14/h2,4-5,11H,3,6-10,12H2,1H3,(H2,19,20,24)
• InChIKey: PGGUDQXSBBEEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-4-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyrazol-3-one
• 别名: 5-methyl-4-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 8.054865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0038288
• LogD (pH = 7.4): -1.4787465
• Log P: -1.4558138
• 摩尔折射率: 103.071 cm^3
• 极化性: 34.919434 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.55
• LOG S: -0.77
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4