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

• ChemBase编号: 477359
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2n(ccn2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1CC)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H27N7O2/c1-4-19-18(27)15-9-13(21-17(26)14-8-12(3)22-23-14)10-25(15)11-16-20-6-7-24(16)5-2/h6-8,13,15H,4-5,9-11H2,1-3H3,(H,19,27)(H,21,26)(H,22,23)/t13-,15-/m0/s1
• InChIKey: QCDFBHDITSVXEA-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4900246
• LogD (pH = 7.4): -0.9272214
• Log P: -0.9069016
• 摩尔折射率: 102.6123 cm^3
• 极化性: 38.53438 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: -1.22
• LOG S: -2.19
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7