2-methoxy-1-{4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 828416
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-13-17(24)22-7-4-8-23(10-9-22)19(25)16-12-20-21-18(16)14-5-3-6-15(11-14)27-2/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: NBGJKMUVWNZGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.6156845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41065186
• LogD (pH = 7.4): 0.41041622
• Log P: 0.41067877
• 摩尔折射率: 101.4847 cm^3
• 极化性: 39.360313 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.1
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5