N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 591840
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)CC1CCCO1
• InChI: InChI=1S/C23H34N4O4/c1-17-5-6-22(31-17)20-14-21(25-24-20)23(28)27(16-19-4-3-12-30-19)15-18-7-9-26(10-8-18)11-13-29-2/h5-6,14,18-19H,3-4,7-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: JOBMYKJLDGPOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(5-methyl-2-furyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.437814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4550664
• LogD (pH = 7.4): 0.1898975
• Log P: 0.9513029
• 摩尔折射率: 120.3668 cm^3
• 极化性: 46.809746 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 8