N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 736670
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-16-19(18-7-4-3-5-8-18)20(25(2)24-16)23-21(28)26-13-9-17(10-14-26)15-27-12-6-11-22-27/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H,23,28)
• InChIKey: YONCQYJQTVKIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3184252
• LogD (pH = 7.4): 2.3188465
• Log P: 2.3188527
• 摩尔折射率: 132.5179 cm^3
• 极化性: 42.429165 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4