(2S)-N-ethyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 515439
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)CCC2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-19-17(25)15-6-5-8-24(15)18(26)14-10-13(21-22-14)11-23-9-7-20-16(23)12(2)3/h7,9-10,12,15H,4-6,8,11H2,1-3H3,(H,19,25)(H,21,22)/t15-/m0/s1
• InChIKey: GMCUHSMUIRNUSR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S)-N-ethyl-1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.463009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.014867964
• LogD (pH = 7.4): 0.79802614
• Log P: 0.9468182
• 摩尔折射率: 99.0673 cm^3
• 极化性: 37.009075 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -2.09
• LOG S: -1.34
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6