1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 672707
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3sccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(16-6-4-15(5-7-16)18-20-14-21-22-18)24-9-2-8-23(10-11-24)13-17-3-1-12-26-17/h1,3-7,12,14H,2,8-11,13H2,(H,20,21,22)
• InChIKey: AENHZIQWRMIXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-thienylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.450358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4660609
• LogD (pH = 7.4): 2.1998956
• Log P: 2.5912206
• 摩尔折射率: 115.6204 cm^3
• 极化性: 39.45168 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4