N-(1-carbamoylcyclopentyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 677414
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2(C(=O)N)CCCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C19H24N4O2/c1-13-11-14(2)23(22-13)12-15-5-7-16(8-6-15)17(24)21-19(18(20)25)9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: SYDBCHXBAGOIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.060448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7819483
• LogD (pH = 7.4): 1.7846816
• Log P: 1.7847166
• 摩尔折射率: 107.6501 cm^3
• 极化性: 36.38232 Å^3
• 极化表面积: 90.01 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: 2
• Log P: 1.0
• LOG S: -2.54
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5