2-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 769001
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c25-18-12-17(21-24(18)15-6-2-1-3-7-15)19(26)22-9-5-11-27-16(13-22)14-23-10-4-8-20-23/h1-4,6-8,10,12,16,21H,5,9,11,13-14H2
• InChIKey: RIYYHIFNGVCUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 2-phenyl-5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-one
• 别名: 2-phenyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0110235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.064392805
• LogD (pH = 7.4): -0.7239069
• Log P: 0.47364834
• 摩尔折射率: 121.8393 cm^3
• 极化性: 37.712803 Å^3
• 极化表面积: 79.7 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: 0.22
• LOG S: -3.38
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 4