1-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 600758
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(nnn(c1)CCN1CCN(Cc2cc3c(OCCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N6O3/c1-16(2)22-21(28)18-15-27(24-23-18)10-9-25-5-7-26(8-6-25)14-17-3-4-19-20(13-17)30-12-11-29-19/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,22,28)
• InChIKey: SBGRWZMFWYBWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848049
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8009215
• LogD (pH = 7.4): 0.89743906
• Log P: 1.3571495
• 摩尔折射率: 125.7281 cm^3
• 极化性: 43.687252 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.27
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6