N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 718602
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-5-16-12-19(26-25-16)21(27)22-13-14-8-10-15(11-9-14)20-23-17-6-3-4-7-18(17)24-20/h3-4,6-7,12,14-15H,2,5,8-11,13H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: YCQLHJGUKVHJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797294
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9008143
• LogD (pH = 7.4): 3.4720545
• Log P: 3.4911642
• 摩尔折射率: 106.1678 cm^3
• 极化性: 41.41586 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6