N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 543863
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c27-22(19-14-26(24-23-19)18-8-2-1-3-9-18)25(17-6-4-5-7-17)13-16-10-11-20-21(12-16)29-15-28-20/h1-3,8-12,14,17H,4-7,13,15H2
• InChIKey: IEPQUOODLFQCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.06444
• LogD (pH = 7.4): 4.06444
• Log P: 4.06444
• 摩尔折射率: 108.0692 cm^3
• 极化性: 41.746956 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.74
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5