N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 716517
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(n(ncc1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)NC(=O)C1COCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C20H24N6O3/c1-28-20-16(12-21)17(2-7-22-20)25-9-4-15(5-10-25)26-18(3-8-23-26)24-19(27)14-6-11-29-13-14/h2-3,7-8,14-15H,4-6,9-11,13H2,1H3,(H,24,27)
• InChIKey: PBDMJUJLWSPQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8514519
• LogD (pH = 7.4): 0.8535608
• Log P: 0.8535882
• 摩尔折射率: 119.3644 cm^3
• 极化性: 40.156227 Å^3
• 极化表面积: 105.3 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: 1.38
• LOG S: -3.53
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5