4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase编号: 617294
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CCCOCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCOCCC1)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-19(16(2)25(23-15)17-7-4-3-5-8-17)18-9-10-21-20(22-18)24-11-6-13-26-14-12-24/h3-5,7-10H,6,11-14H2,1-2H3
• InChIKey: NQZVZFQLHAPRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC传统名: 4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-1,4-oxazepane
• 别名: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.125991
• LogD (pH = 7.4): 3.127827
• Log P: 3.1278503
• 摩尔折射率: 103.9039 cm^3
• 极化性: 40.43017 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3