N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 327906
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ncc2)C)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C19H29N5O3/c1-4-23(5-2)19(27)16-11-14(12-24(16)18(26)13-7-6-8-13)21-17(25)15-9-10-20-22(15)3/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H,21,25)/t14-,16+/m1/s1
• InChIKey: CWXVXACOENYVIH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: (4R)-1-(cyclobutylcarbonyl)-N,N-diethyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.532786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14252156
• LogD (pH = 7.4): -0.14250623
• Log P: -0.142506
• 摩尔折射率: 112.6138 cm^3
• 极化性: 38.5422 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6