1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 692005
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(c([nH]nc1C)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H23N3O2/c1-10-12(11(2)15-14-10)8-16-6-3-4-13(18,9-17)5-7-16/h17-18H,3-9H2,1-2H3,(H,14,15)
• InChIKey: ICNONFFPPZAQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.810499
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.370107
• LogD (pH = 7.4): -1.6499525
• Log P: -0.38115296
• 摩尔折射率: 72.5801 cm^3
• 极化性: 27.434654 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: 0.28
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3