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

• ChemBase编号: 788734
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1COC[C@@H]1N1CCOCC1)CC(C)C
• InChI: InChI=1S/C18H30N4O3/c1-4-22-16(10-14(20-22)9-13(2)3)18(23)19-15-11-25-12-17(15)21-5-7-24-8-6-21/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,19,23)/t15-,17-/m0/s1
• InChIKey: OCDCKLNNMCANEV-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74378496
• LogD (pH = 7.4): 1.0121416
• Log P: 1.0169028
• 摩尔折射率: 107.4391 cm^3
• 极化性: 37.08084 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6