3-chloro-4-hydroxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 640167
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H21ClN4O2/c1-21-9-13(8-20-21)11-22-5-4-12(10-22)7-19-17(24)14-2-3-16(23)15(18)6-14/h2-3,6,8-9,12,23H,4-5,7,10-11H2,1H3,(H,19,24)
• InChIKey: HIRSCIHMKVFHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-chloro-4-hydroxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 6.924707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86972463
• LogD (pH = 7.4): 0.3749818
• Log P: 0.359719
• 摩尔折射率: 105.9041 cm^3
• 极化性: 35.691177 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.11
• LOG S: -2.11
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5