4-(5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 380865
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H29N5O2/c1-24-12-8-21(9-13-24)15-26(11-3-10-25(21)2)20(28)19-14-18(22-23-19)16-4-6-17(27)7-5-16/h4-7,14,27H,3,8-13,15H2,1-2H3,(H,22,23)
• InChIKey: KDNNOONALLOQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-{5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.3565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.40679
• LogD (pH = 7.4): -0.7543351
• Log P: 0.43981874
• 摩尔折射率: 111.496 cm^3
• 极化性: 43.381214 Å^3
• 极化表面积: 75.7 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: 2
• Log P: 0.71
• LOG S: -2.02
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 2