N-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 401617
• 分子式: C14H23ClN4O4S
• 平均质量: 378.87482
• 单一同位素质量: 378.11285392
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)CCn2ncc(c2)Cl)CCC1)O)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H23ClN4O4S/c1-24(22,23)17-11-14(21)4-2-6-18(8-5-14)13(20)3-7-19-10-12(15)9-16-19/h9-10,17,21H,2-8,11H2,1H3
• InChIKey: SRYWXOLZQDKWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• 别名: N-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-hydroxy-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3633796
• LogD (pH = 7.4): -1.3644147
• Log P: -1.3633513
• 摩尔折射率: 101.4189 cm^3
• 极化性: 35.88716 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.98
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5