N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 341095
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-11-18(27-15(14)2)12-23-8-4-17(5-9-23)24-19(3-7-21-24)22-20(25)16-6-10-26-13-16/h3,7,11,16-17H,4-6,8-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: JFPFGYOOCPMAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.38429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3688849
• LogD (pH = 7.4): 0.4002012
• Log P: 1.3849604
• 摩尔折射率: 115.7189 cm^3
• 极化性: 39.282375 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.47
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5