N-[4-(1H-pyrazol-1-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 736031
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-19(22-16-4-6-17(7-5-16)25-12-2-9-21-25)23-10-3-13-27-18(14-23)15-24-11-1-8-20-24/h1-2,4-9,11-12,18H,3,10,13-15H2,(H,22,26)
• InChIKey: HDORQQVDTMFMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: 2-(1H-pyrazol-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5412024
• LogD (pH = 7.4): 1.5413862
• Log P: 1.5413886
• 摩尔折射率: 114.3553 cm^3
• 极化性: 38.99814 Å^3
• 极化表面积: 77.21 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: 0.79
• LOG S: -2.55
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4