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

• ChemBase编号: 667259
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NC2(C(=O)N)CCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-12-10-13(2)22(21-12)15-7-5-6-14(11-15)16(23)20-18(17(19)24)8-3-4-9-18/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,19,24)(H,20,23)
• InChIKey: AIURJXNTFNHNEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0643015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.716888
• LogD (pH = 7.4): 1.7181853
• Log P: 1.7182019
• 摩尔折射率: 92.4958 cm^3
• 极化性: 35.29225 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: 1.34
• LOG S: -2.73
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4