4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 432934
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H32N4O3/c25-19(17-12-21-22-18(17)16-6-2-1-3-7-16)24-10-11-27-15-20(26,14-24)13-23-8-4-5-9-23/h12,16,26H,1-11,13-15H2,(H,21,22)
• InChIKey: GSERWZBAPFSBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.17345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.891056
• LogD (pH = 7.4): -0.30687514
• Log P: 1.31967
• 摩尔折射率: 104.8976 cm^3
• 极化性: 40.03804 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.55
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4