1-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 495377
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24-13-14-26-21(24)19(16-23-26)20(27)22-15-18-8-11-25(12-9-18)10-7-17-5-3-2-4-6-17/h2-6,13-14,16,18H,7-12,15H2,1H3,(H,22,27)
• InChIKey: VXJFZYIQNYISNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.254299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6699376
• LogD (pH = 7.4): 0.74924356
• Log P: 2.6601992
• 摩尔折射率: 118.2631 cm^3
• 极化性: 40.632526 Å^3
• 极化表面积: 54.57 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: 1
• Log P: 2.23
• LOG S: -3.76
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 6