N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 516058
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-14(2)23-13-15(11-21-23)18(24)20-12-17(16-5-3-4-6-19-16)22-7-9-25-10-8-22/h3-6,11,13-14,17H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: QFVYFKYJTURJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78365195
• LogD (pH = 7.4): 0.84828734
• Log P: 0.84917814
• 摩尔折射率: 106.8763 cm^3
• 极化性: 36.66226 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6