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

• ChemBase编号: 741511
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-21-8-13(7-20-21)10-22(14-3-4-14)9-12-2-5-16(15(18)6-12)24-11-17(19)23/h2,5-8,14H,3-4,9-11H2,1H3,(H2,19,23)
• InChIKey: WGOILRONVULKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47028843
• LogD (pH = 7.4): 1.2157209
• Log P: 1.6499544
• 摩尔折射率: 104.5027 cm^3
• 极化性: 35.9681 Å^3
• 极化表面积: 73.38 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: 1
• Log P: 1.25
• LOG S: -2.81
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 8