(2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 847974
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N4O3/c1-21-10-13(11-22-6-2-3-14(22)18(19)23)17(20-21)12-4-5-15-16(9-12)25-8-7-24-15/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H2,19,23)/t14-/m0/s1
• InChIKey: NQPVWKMHTKTWNN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.634124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7813164
• LogD (pH = 7.4): 0.8420446
• Log P: 1.1775053
• 摩尔折射率: 104.4188 cm^3
• 极化性: 37.201694 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.27
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4