N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 559092
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N6O3/c25-16-11-24(10-12-1-2-17(27-12)14-3-5-21-23-14)8-4-13(16)22-18(26)15-9-19-6-7-20-15/h1-3,5-7,9,13,16,25H,4,8,10-11H2,(H,21,23)(H,22,26)/t13-,16-/m1/s1
• InChIKey: GTNILMHHXUSRFD-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.029758
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7847004
• LogD (pH = 7.4): -1.0854526
• Log P: -0.6234403
• 摩尔折射率: 97.2281 cm^3
• 极化性: 38.094414 Å^3
• 极化表面积: 120.17 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: 7
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.64
• 极化表面积: 120.17 Å^2
• 可自由旋转的化学键: 5