1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 434973
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(c(n(nc1)CC)C)C(=O)N[C@H]1C[C@H](N(Cc2ncc[nH]2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H27N7O2/c1-4-19-18(27)15-8-13(10-24(15)11-16-20-6-7-21-16)23-17(26)14-9-22-25(5-2)12(14)3/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3,(H,19,27)(H,20,21)(H,23,26)/t13-,15-/m0/s1
• InChIKey: XUBVYOQANIAKBR-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.591656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5145848
• LogD (pH = 7.4): -0.8850078
• Log P: -0.85871154
• 摩尔折射率: 113.6123 cm^3
• 极化性: 38.534916 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.67
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7