5-methyl-N-[(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 423406
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C19H26N6O3/c1-12-8-16(23-28-12)18(26)20-9-13-4-3-6-25(10-13)19(27)17-14-11-24(2)7-5-15(14)21-22-17/h8,13H,3-7,9-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: PLTUUDUUQNPQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.904422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6050911
• LogD (pH = 7.4): -0.19732645
• Log P: -0.029829148
• 摩尔折射率: 106.5204 cm^3
• 极化性: 38.65718 Å^3
• 极化表面积: 107.36 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: 2
• Log P: -2.13
• LOG S: -1.5
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 4