N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 584844
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)NCC1CCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)22-9-7-19-16(22)12-21-8-5-14(11-21)10-20-17(23)15-4-3-6-18-15/h3-4,6-7,9,13-14,18H,5,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: HXVAVMYUXDCQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0276842
• LogD (pH = 7.4): 0.48956418
• Log P: 0.80807096
• 摩尔折射率: 91.1972 cm^3
• 极化性: 34.571712 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6