[(2S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 845713
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c21-8-12-2-1-5-20(12)17(22)14-6-11(18-19-14)9-23-13-3-4-15-16(7-13)25-10-24-15/h3-4,6-7,12,21H,1-2,5,8-10H2,(H,18,19)/t12-/m0/s1
• InChIKey: PCGKYHJIPZMCDS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 10.077334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8467591
• LogD (pH = 7.4): 0.8458818
• Log P: 0.84677154
• 摩尔折射率: 88.4689 cm^3
• 极化性: 33.751358 Å^3
• 极化表面积: 96.91 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -3.26
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 5