N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 783521
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C2CCOCC2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C19H31N5O3/c1-4-23(5-2)19(26)17-12-14(13-24(17)15-7-10-27-11-8-15)21-18(25)16-6-9-20-22(16)3/h6,9,14-15,17H,4-5,7-8,10-13H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: NTLJPLLHQLJQRH-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.802062
• LogD (pH = 7.4): -1.100285
• Log P: -0.63257915
• 摩尔折射率: 114.8179 cm^3
• 极化性: 39.531033 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6