N-[(3R,4R)-3-hydroxy-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 465529
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-9-24-11-14(13(2)22-24)19(27)23-10-7-15(17(25)12-23)21-18(26)16-6-4-5-8-20-16/h4-6,8,11,15,17,25H,3,7,9-10,12H2,1-2H3,(H,21,26)/t15-,17-/m1/s1
• InChIKey: GOQJDJJGIISILU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07172998
• LogD (pH = 7.4): 0.07187888
• Log P: 0.07188087
• 摩尔折射率: 111.7616 cm^3
• 极化性: 37.871387 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5