5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 567499
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c25-21(22-17-10-16(17)13-4-2-1-3-5-13)18-8-14(23-24-18)11-26-15-6-7-19-20(9-15)28-12-27-19/h1-9,16-17H,10-12H2,(H,22,25)(H,23,24)/t16-,17+/m0/s1
• InChIKey: NMQKANPFPZYZQT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.109438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.811869
• LogD (pH = 7.4): 2.8037841
• Log P: 2.8119743
• 摩尔折射率: 101.8465 cm^3
• 极化性: 38.961864 Å^3
• 极化表面积: 85.47 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: 2
• Log P: 3.06
• LOG S: -5.93
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6