1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methanesulfonyl-1,4-diazepane

• ChemBase编号: 460974
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: c1(c2cc(no2)C(=O)N2CCN(S(=O)(=O)C)CCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-11-12(10-16-18(11)2)14-9-13(17-24-14)15(21)19-5-4-6-20(8-7-19)25(3,22)23/h9-10H,4-8H2,1-3H3
• InChIKey: WKTKELXLRJHILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methanesulfonyl-1,4-diazepane
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methanesulfonyl-1,4-diazepane
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1547934
• LogD (pH = 7.4): -1.1547068
• Log P: -1.1547056
• 摩尔折射率: 103.8543 cm^3
• 极化性: 36.17977 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.99
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2