4-[(dipropylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase编号: 318165
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(nnc1CCC2)CNC(=O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCc1nnc2n1CCC2)CCC
• InChI: InChI=1S/C20H29N5O/c1-3-11-24(12-4-2)15-16-7-9-17(10-8-16)20(26)21-14-19-23-22-18-6-5-13-25(18)19/h7-10H,3-6,11-15H2,1-2H3,(H,21,26)
• InChIKey: HRUXAYSVKIGTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-[(dipropylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.772305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3834909
• LogD (pH = 7.4): -0.24135871
• Log P: 2.0400813
• 摩尔折射率: 106.4643 cm^3
• 极化性: 39.577747 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9