N-[(3R,4R)-1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 591827
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1(c(cc(n1)C)N)CC(=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)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H21N7O3/c1-10-6-14(17)23(21-10)9-15(25)22-5-2-11(13(24)8-22)20-16(26)12-7-18-3-4-19-12/h3-4,6-7,11,13,24H,2,5,8-9,17H2,1H3,(H,20,26)/t11-,13-/m1/s1
• InChIKey: MKKVJZXLJIZBMA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500386
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9672046
• LogD (pH = 7.4): -2.944652
• Log P: -2.9443564
• 摩尔折射率: 103.1142 cm^3
• 极化性: 34.798595 Å^3
• 极化表面积: 139.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.75
• LOG S: -1.64
• 极化表面积: 139.26 Å^2
• 可自由旋转的化学键: 4