N-methyl-2-(morpholin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 701367
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(N1CCOCC1)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(cc1)n1cccn1)C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-3-18(22-11-13-25-14-12-22)19(24)21(2)15-16-5-7-17(8-6-16)23-10-4-9-20-23/h4-10,18H,3,11-15H2,1-2H3
• InChIKey: NTCULAPRXFJPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: N-methyl-2-(4-morpholinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0929135
• LogD (pH = 7.4): 1.9552927
• Log P: 1.9916401
• 摩尔折射率: 98.755 cm^3
• 极化性: 38.51516 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.95
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6