methyl (2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 476283
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(cnn1cc(cn2)CN1[C@H](C(=O)OC)CCC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-25-19(24)17-8-5-9-22(17)12-14-10-20-18-16(11-21-23(18)13-14)15-6-3-2-4-7-15/h2-4,6-7,10-11,13,17H,5,8-9,12H2,1H3/t17-/m0/s1
• InChIKey: FMJAZGXFUNGBQV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6922839
• LogD (pH = 7.4): 2.4557505
• Log P: 2.4832258
• 摩尔折射率: 105.5925 cm^3
• 极化性: 37.791584 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.41
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5