N-[2-methyl-2-(morpholin-4-yl)propyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 567287
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C(CNC(=O)CCCc2c[nH]nc2)(C)C)CCOCC1
• Canonical SMILES: O=C(NCC(N1CCOCC1)(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H26N4O2/c1-15(2,19-6-8-21-9-7-19)12-16-14(20)5-3-4-13-10-17-18-11-13/h10-11H,3-9,12H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: YOECYFRJILWWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-(2-methyl-2-morpholin-4-ylpropyl)-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3012295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59201515
• LogD (pH = 7.4): 0.6228015
• Log P: 0.7183446
• 摩尔折射率: 83.1245 cm^3
• 极化性: 31.940447 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.56
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7