3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 662672
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1n[nH]c2c1CCCCC2)C)O
• InChI: InChI=1S/C13H23N3O2/c1-16(7-10(18)9-17)8-13-11-5-3-2-4-6-12(11)14-15-13/h10,17-18H,2-9H2,1H3,(H,14,15)
• InChIKey: NENYMKIRUSRJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.981455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.80180496
• LogD (pH = 7.4): 0.5139857
• Log P: 0.64077806
• 摩尔折射率: 72.1354 cm^3
• 极化性: 27.436678 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -1.16
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5