N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 710019
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-15-12-24-9-7-16(15)20-21-17)19-14-6-8-22(11-14)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: KAWFFXUPLRYCFS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.665743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3351555
• LogD (pH = 7.4): 0.4081371
• Log P: 0.7295167
• 摩尔折射率: 93.4114 cm^3
• 极化性: 34.984715 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.65
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4