3-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 740590
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(16-10-15(21-22-16)13-3-4-13)20-12-17(14-2-1-5-19-11-14)23-6-8-25-9-7-23/h1-2,5,10-11,13,17H,3-4,6-9,12H2,(H,20,24)(H,21,22)
• InChIKey: IWLVZAFITBZRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29614407
• LogD (pH = 7.4): 0.54327005
• Log P: 0.5496255
• 摩尔折射率: 94.8082 cm^3
• 极化性: 35.94088 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.23
• LOG S: -1.44
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6