N-[(3R,4R)-3-hydroxy-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 836257
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H21N7O3/c25-13-10-23(17(27)15-22-21-14-3-1-2-7-24(14)15)8-4-11(13)20-16(26)12-9-18-5-6-19-12/h5-6,9,11,13,25H,1-4,7-8,10H2,(H,20,26)/t11-,13-/m1/s1
• InChIKey: FGIMYPIKTWREJF-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2674863
• LogD (pH = 7.4): -2.2674177
• Log P: -2.2674165
• 摩尔折射率: 96.3191 cm^3
• 极化性: 35.493217 Å^3
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.17
• LOG S: -1.36
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 3