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

• ChemBase编号: 839798
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H26N6O/c1-12-8-15(22-21-12)17(24)18-6-5-14-4-3-7-23(9-14)10-16-13(2)19-11-20-16/h8,11,14H,3-7,9-10H2,1-2H3,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: YWQMLGWHCVRWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.894777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.981526
• LogD (pH = 7.4): -1.1361623
• Log P: -0.177991
• 摩尔折射率: 95.096 cm^3
• 极化性: 35.451424 Å^3
• 极化表面积: 89.7 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: -0.37
• LOG S: -2.6
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6