N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 597893
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-16-13-19(26(23-16)17-7-3-2-4-8-17)22-20(27)24-10-6-12-28-18(14-24)15-25-11-5-9-21-25/h2-5,7-9,11,13,18H,6,10,12,14-15H2,1H3,(H,22,27)
• InChIKey: VESZCSHGOAVPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-methyl-2-phenylpyrazol-3-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.91488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7616922
• LogD (pH = 7.4): 1.762044
• Log P: 1.7620498
• 摩尔折射率: 118.2001 cm^3
• 极化性: 40.7616 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: 1.93
• LOG S: -3.62
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4