ethyl 4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 451670
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(c[nH]n1)CN(Cc1occc1)CCN1CCOCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-2-25-18(23)17-15(12-19-20-17)13-22(14-16-4-3-9-26-16)6-5-21-7-10-24-11-8-21/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3,(H,19,20)
• InChIKey: RIWHNDOCAJQGKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0027268464
• LogD (pH = 7.4): 1.2453885
• Log P: 1.3498256
• 摩尔折射率: 98.7871 cm^3
• 极化性: 37.651524 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.81
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 10