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

• ChemBase编号: 488545
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-25-11-14(20)17(24-25)19(26)21-10-12-6-8-13(9-7-12)18-22-15-4-2-3-5-16(15)23-18/h2-5,11-13H,6-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UPAJBZNGTSOBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.353023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8180568
• LogD (pH = 7.4): 3.3908021
• Log P: 3.4082594
• 摩尔折射率: 112.1197 cm^3
• 极化性: 39.6428 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.97
• LOG S: -3.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4