4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 832605
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(ncn(n1)CCC)NC(=O)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N6O4/c1-2-5-24-11-19-17(21-24)20-18(26)23-7-6-22(16(25)10-23)9-13-3-4-14-15(8-13)28-12-27-14/h3-4,8,11H,2,5-7,9-10,12H2,1H3,(H,20,21,26)
• InChIKey: OLZSVAHDNMBYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.625954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9187937
• LogD (pH = 7.4): 0.91876954
• Log P: 0.91879404
• 摩尔折射率: 112.7979 cm^3
• 极化性: 37.741405 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.76
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5