N-[(3R,4R)-3-hydroxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 594752
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H22N6O3/c24-15-11-23(16(25)3-1-2-12-8-20-21-9-12)7-4-13(15)22-17(26)14-10-18-5-6-19-14/h5-6,8-10,13,15,24H,1-4,7,11H2,(H,20,21)(H,22,26)/t13-,15-/m1/s1
• InChIKey: MZQTWYDKSIASEZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.438904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4110096
• LogD (pH = 7.4): -1.4108676
• Log P: -1.4108654
• 摩尔折射率: 93.778 cm^3
• 极化性: 35.542675 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.29
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 6