3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 600741
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2nc([nH]c2)C)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H24N6O/c1-11-6-15(21-20-11)16(23)18-7-13-4-3-5-22(9-13)10-14-8-17-12(2)19-14/h6,8,13H,3-5,7,9-10H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)
• InChIKey: OGZPQXQIWBKBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.879499
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2689695
• LogD (pH = 7.4): -0.7160274
• Log P: -0.25737923
• 摩尔折射率: 89.8457 cm^3
• 极化性: 33.6127 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.59
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5