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

• ChemBase编号: 837816
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(18-6-4-17(5-7-18)19-22-15-23-24-19)26-10-2-9-25(11-12-26)14-16-3-1-8-21-13-16/h1,3-8,13,15H,2,9-12,14H2,(H,22,23,24)
• InChIKey: UZVIXNNJFCUCSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.443392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15911572
• LogD (pH = 7.4): 1.3633313
• Log P: 1.6043632
• 摩尔折射率: 116.5736 cm^3
• 极化性: 39.89881 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.09
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4