N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 472486
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1OCCN(Cc2occc2)C1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-12-9-15(19-18-12)16(21)17-5-4-14-11-20(6-8-23-14)10-13-3-2-7-22-13/h2-3,7,9,14H,4-6,8,10-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: JCVDTAZYFALPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.877316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9880886
• LogD (pH = 7.4): 0.047559783
• Log P: 0.107708104
• 摩尔折射率: 86.8222 cm^3
• 极化性: 32.61999 Å^3
• 极化表面积: 83.39 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: -0.57
• LOG S: -2.35
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6