1-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 588838
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-13(21)16-5-3-14(4-6-16)11-20(17-7-8-17)12-15-9-18-19(2)10-15/h3-6,9-10,17H,7-8,11-12H2,1-2H3
• InChIKey: WZVBFBFFGDYDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.086912
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58310866
• LogD (pH = 7.4): 1.9453366
• Log P: 2.0901878
• 摩尔折射率: 95.7307 cm^3
• 极化性: 32.227882 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6