2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 512254
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1([nH]nc(c1)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C17H21ClN4O2/c1-22(9-13-7-15(21-20-13)12-3-4-12)8-11-2-5-16(14(18)6-11)24-10-17(19)23/h2,5-7,12H,3-4,8-10H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: QJYAFVQCDSELLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.903204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47469333
• LogD (pH = 7.4): 1.6739544
• Log P: 1.7655163
• 摩尔折射率: 93.8964 cm^3
• 极化性: 35.969566 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8