3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide

• ChemBase编号: 607308
• 分子式: C16H26ClN5O2
• 平均质量: 355.86294
• 单一同位素质量: 355.17750278
• SMILES: n1c(n[nH]c1CCC(=O)NC1CN(C(=O)CCCC)CCCC1)Cl
• Canonical SMILES: CCCCC(=O)N1CCCCC(C1)NC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H26ClN5O2/c1-2-3-7-15(24)22-10-5-4-6-12(11-22)18-14(23)9-8-13-19-16(17)21-20-13/h12H,2-11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: WSIIKHJBQKSHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-(1-pentanoylazepan-3-yl)propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.37556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6089019
• LogD (pH = 7.4): 1.5669162
• Log P: 1.6094667
• 摩尔折射率: 94.4024 cm^3
• 极化性: 35.81017 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7