4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 703938
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O3/c1-10-15(11(2)19(3)17-10)13-7-14(20(4)18-13)16(23)21-5-6-24-9-12(22)8-21/h7,12,22H,5-6,8-9H2,1-4H3
• InChIKey: OLAIDLJVROKTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.438895
• LogD (pH = 7.4): -0.43788177
• Log P: -0.43786874
• 摩尔折射率: 112.1565 cm^3
• 极化性: 34.610394 Å^3
• 极化表面积: 85.41 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: 5
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.21
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 2