1-methyl-3-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 858216
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)9-14-10-16(21(3)20-14)18(23)19-15-11-24-12-17(15)22-7-5-4-6-8-22/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,19,23)/t15-,17-/m0/s1
• InChIKey: RDPYHHPALIEKFC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.492338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3850352
• LogD (pH = 7.4): 1.2988985
• Log P: 1.7289615
• 摩尔折射率: 105.758 cm^3
• 极化性: 36.367752 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5