N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 712103
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CCc1c(C)nn(c1C)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-14-18(15(2)24(3)23-14)5-7-20(27)25(12-16-8-10-21-11-9-16)13-17-4-6-19(26)22-17/h8-11,17H,4-7,12-13H2,1-3H3,(H,22,26)/t17-/m0/s1
• InChIKey: ZQJGUDPOFTVHON-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.956781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15807347
• LogD (pH = 7.4): 0.26854584
• Log P: 0.27019736
• 摩尔折射率: 114.6416 cm^3
• 极化性: 39.387432 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -0.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7