N-methyl-3-[methyl({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]butanamide

• ChemBase编号: 674983
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(nccc1)Cc1cc(CN(C(CC(=O)NC)C)C)ccc1
• Canonical SMILES: CNC(=O)CC(N(Cc1cccc(c1)Cn1cccn1)C)C
• InChI: InChI=1S/C17H24N4O/c1-14(10-17(22)18-2)20(3)12-15-6-4-7-16(11-15)13-21-9-5-8-19-21/h4-9,11,14H,10,12-13H2,1-3H3,(H,18,22)
• InChIKey: XSPCFKDTJYNXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[3-(pyrazol-1-ylmethyl)phenyl]methyl})amino]butanamide
• 别名: N-methyl-3-{methyl[3-(1H-pyrazol-1-ylmethyl)benzyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 16.114073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6797558
• LogD (pH = 7.4): -0.19918299
• Log P: 1.6152803
• 摩尔折射率: 100.0384 cm^3
• 极化性: 34.113247 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7