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

• ChemBase编号: 624060
• 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)NCC)c(nn(c1)CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C19H31N5O3/c1-4-20-19(26)17-10-14(11-24(17)15-6-8-27-9-7-15)21-18(25)16-12-23(5-2)22-13(16)3/h12,14-15,17H,4-11H2,1-3H3,(H,20,26)(H,21,25)/t14-,17-/m0/s1
• InChIKey: JSFKIMFYPMFBOX-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.572724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5648072
• LogD (pH = 7.4): -0.95903116
• Log P: -0.64488614
• 摩尔折射率: 114.6352 cm^3
• 极化性: 39.451763 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6