N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 840779
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2n(n1)cccn2)C(=O)N[C@@H]1[C@H](CN(C(=O)C2CCCC2)C1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nn2c(n1)nccc2)C1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-17(16-22-19-20-8-3-9-25(19)23-16)21-15-11-24(10-14(15)12-6-7-12)18(27)13-4-1-2-5-13/h3,8-9,12-15H,1-2,4-7,10-11H2,(H,21,26)/t14-,15+/m1/s1
• InChIKey: DVFQPRLRVRGBGW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-cyclopropylpyrrolidin-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.891232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6707963
• LogD (pH = 7.4): 1.6707958
• Log P: 1.6707971
• 摩尔折射率: 110.4628 cm^3
• 极化性: 37.38811 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4