N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 376566
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(NC(=O)N2CC3N(CCC2)CCC3)[nH]nc1CCc1ccccc1
• Canonical SMILES: O=C(N1CCCN2C(C1)CCC2)Nc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H26N6O/c26-19(25-13-5-12-24-11-4-8-16(24)14-25)21-18-20-17(22-23-18)10-9-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,20,21,22,23,26)
• InChIKey: ANERULXXXASHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• 别名: N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.641313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53355944
• LogD (pH = 7.4): 0.71633315
• Log P: 1.1634161
• 摩尔折射率: 103.7999 cm^3
• 极化性: 38.360985 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4