4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 794723
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O3/c24-17-15-6-2-1-5-14(15)16(20-21-17)18(25)22-8-4-10-26-13(11-22)12-23-9-3-7-19-23/h1-3,5-7,9,13H,4,8,10-12H2,(H,21,24)
• InChIKey: YKTWQKBGKPTKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5657142
• LogD (pH = 7.4): 0.5656936
• Log P: 0.5658451
• 摩尔折射率: 106.0093 cm^3
• 极化性: 35.503292 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3