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

• ChemBase编号: 468625
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(n[nH]c(c1)C)C(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C16H22N4O3/c1-13-11-15(18-17-13)16(21)20(12-14-3-2-8-23-14)5-4-19-6-9-22-10-7-19/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,17,18)
• InChIKey: DSXCRQAXAKJISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.865627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36565754
• LogD (pH = 7.4): 0.7379669
• Log P: 0.74569774
• 摩尔折射率: 87.492 cm^3
• 极化性: 32.623543 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -0.87
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6