4-benzamido-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 787347
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(NC(=O)N2CCC(NC(=O)c3ccccc3)CC2)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1CCC(CC1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-4-12-26-19(15-16(2)24-26)23-21(28)25-13-10-18(11-14-25)22-20(27)17-8-6-5-7-9-17/h5-9,15,18H,3-4,10-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: PMOROSYLRLTDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzamido-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-benzamido-N-(2-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 4-(benzoylamino)-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.224467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1808422
• LogD (pH = 7.4): 2.1813745
• Log P: 2.181382
• 摩尔折射率: 121.509 cm^3
• 极化性: 41.273754 Å^3
• 极化表面积: 79.26 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: 2.72
• LOG S: -4.32
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6