4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 552408
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1n(cc(c1)C)CCCN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1cnn(c1)CCCN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H30N4O2/c1-16-11-18-21(12-16)8-4-7-20-9-10-23-15-17(22,14-20)13-19-5-2-3-6-19/h11-12,22H,2-10,13-15H2,1H3
• InChIKey: IBLCKSUBRGFXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(4-methylpyrazol-1-yl)propyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.285283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5078406
• LogD (pH = 7.4): -1.9810792
• Log P: 0.49250683
• 摩尔折射率: 103.3738 cm^3
• 极化性: 35.670155 Å^3
• 极化表面积: 53.76 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: 2.36
• LOG S: -0.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6