1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

• ChemBase编号: 608009
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C15H24N4O3/c1-10-13(14(17-16-10)11-2-3-11)15(22)19-5-4-18(6-7-20)8-12(21)9-19/h11-12,20-21H,2-9H2,1H3,(H,16,17)
• InChIKey: AWPSWNMQJBQRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.840444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8356743
• LogD (pH = 7.4): -1.3517648
• Log P: -1.1431943
• 摩尔折射率: 83.8567 cm^3
• 极化性: 31.441671 Å^3
• 极化表面积: 92.69 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: 3
• Log P: -0.48
• LOG S: -2.35
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4