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

• ChemBase编号: 461288
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O3/c26-19(12-15-2-1-7-21-13-15)24-9-4-17(5-10-24)25-18(3-8-22-25)23-20(27)16-6-11-28-14-16/h1-3,7-8,13,16-17H,4-6,9-12,14H2,(H,23,27)
• InChIKey: VQJWNRCBWBYGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(3-pyridinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35028824
• LogD (pH = 7.4): -0.27032852
• Log P: -0.2691803
• 摩尔折射率: 115.3607 cm^3
• 极化性: 39.60878 Å^3
• 极化表面积: 89.35 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: 0.53
• LOG S: -3.98
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5