4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 335040
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H32N4O3/c1-16-12-17(2)23(20-16)9-5-6-18(24)22-10-11-26-15-19(25,14-22)13-21-7-3-4-8-21/h12,25H,3-11,13-15H2,1-2H3
• InChIKey: VVGJYMSYAZVACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3707778
• LogD (pH = 7.4): -1.8181415
• Log P: -0.124520555
• 摩尔折射率: 112.3439 cm^3
• 极化性: 39.05216 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.25
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6