N-cyclohexyl-4-(1H-pyrazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 758518
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H24N4O/c27-22(18-11-9-17(10-12-18)21-13-15-24-25-21)26(20-7-2-1-3-8-20)16-19-6-4-5-14-23-19/h4-6,9-15,20H,1-3,7-8,16H2,(H,24,25)
• InChIKey: CCHGXTBLQOAQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(1H-pyrazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-cyclohexyl-4-(1H-pyrazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-cyclohexyl-4-(1H-pyrazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.758901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9782314
• LogD (pH = 7.4): 3.995812
• Log P: 3.996041
• 摩尔折射率: 106.3291 cm^3
• 极化性: 41.795918 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5