3-chloro-4-hydroxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 414390
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H21ClN4O2/c1-11-6-14(21-20-11)10-22-5-4-12(9-22)8-19-17(24)13-2-3-16(23)15(18)7-13/h2-3,6-7,12,23H,4-5,8-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: BHSDGACRERPWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-chloro-4-hydroxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 6.917077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6980836
• LogD (pH = 7.4): 0.504674
• Log P: 0.42656413
• 摩尔折射率: 95.1571 cm^3
• 极化性: 35.69233 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.72
• LOG S: -2.63
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5