N-(1-carbamoylcyclohexyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 527238
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NC2(C(=O)N)CCCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-13-11-14(2)23(22-13)16-8-6-7-15(12-16)17(24)21-19(18(20)25)9-4-3-5-10-19/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: HXZPAECEALUHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclohexyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(1-carbamoylcyclohexyl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclohexyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.091212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1614566
• LogD (pH = 7.4): 2.162754
• Log P: 2.1627705
• 摩尔折射率: 97.0968 cm^3
• 极化性: 37.13235 Å^3
• 极化表面积: 90.01 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: 1.9
• LOG S: -3.31
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4