N-(1-carbamoylcyclopentyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 714267
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)14-19-7-8-23(14)10-12-9-13(22-21-12)15(24)20-17(16(18)25)5-3-4-6-17/h7-9,11H,3-6,10H2,1-2H3,(H2,18,25)(H,20,24)(H,21,22)
• InChIKey: UJVGRKVBFPVQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.574393
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14607057
• LogD (pH = 7.4): 0.942791
• Log P: 0.9737774
• 摩尔折射率: 93.692 cm^3
• 极化性: 35.176426 Å^3
• 极化表面积: 118.69 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: 3
• Log P: -1.6
• LOG S: -1.66
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 6