(2S,4S)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-ethyl-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 400441
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(C)nn(c1C)C(C)C)NC(=O)COC
• InChI: InChI=1S/C19H33N5O3/c1-7-20-19(26)17-8-15(21-18(25)11-27-6)9-23(17)10-16-13(4)22-24(12(2)3)14(16)5/h12,15,17H,7-11H2,1-6H3,(H,20,26)(H,21,25)/t15-,17-/m0/s1
• InChIKey: KKOCYCULMQMSBP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-ethyl-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.341228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2722193
• LogD (pH = 7.4): -0.33806753
• Log P: -0.29375878
• 摩尔折射率: 116.1237 cm^3
• 极化性: 40.295494 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8