1-(propan-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 683652
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-8-12(7-16-19)15(20)17-13-9-21-10-14(13)18-5-3-4-6-18/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: JQBPMZALTPOQNV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.35
• LOG S: -2.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 92.0789 cm^3
• 极化性: 30.934278 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.467065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6510379
• LogD (pH = 7.4): 0.0667306
• Log P: 0.5742809