3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 854357
• 分子式: C15H20ClN5OS
• 平均质量: 353.8702
• 单一同位素质量: 353.10770897
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(Cc2sccc2)CCC1)Cl
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H20ClN5OS/c16-15-17-13(18-19-15)4-5-14(22)21-7-2-6-20(8-9-21)11-12-3-1-10-23-12/h1,3,10H,2,4-9,11H2,(H,17,18,19)
• InChIKey: VXVOYVYFIPPKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.525925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8198491
• LogD (pH = 7.4): 0.90078735
• Log P: 1.1887084
• 摩尔折射率: 93.7857 cm^3
• 极化性: 35.157185 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5