N-[(3R,4R)-3-hydroxy-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 620653
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)7-12-8-14(23-22-12)18(27)24-6-3-13(16(25)10-24)21-17(26)15-9-19-4-5-20-15/h4-5,8-9,11,13,16,25H,3,6-7,10H2,1-2H3,(H,21,26)(H,22,23)/t13-,16-/m1/s1
• InChIKey: SEHIRUGNWSVNHB-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.750691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.79681253
• LogD (pH = 7.4): -0.79855984
• Log P: -0.79667324
• 摩尔折射率: 98.7701 cm^3
• 极化性: 37.09629 Å^3
• 极化表面积: 124.1 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: 3
• Log P: -1.21
• LOG S: -2.19
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5