3-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 855390
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-2-5-11-8-12(18-17-11)15(20)16-13-9-21-10-14(13)19-6-3-4-7-19/h8,13-14H,2-7,9-10H2,1H3,(H,16,20)(H,17,18)/t13-,14-/m0/s1
• InChIKey: ULCDEABNDLWZPW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.795113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3650727
• LogD (pH = 7.4): 0.3546252
• Log P: 0.87369764
• 摩尔折射率: 81.3924 cm^3
• 极化性: 30.936287 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.2
• LOG S: -2.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5