1-(2-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 855369
• 分子式: C21H32N6O3
• 平均质量: 416.51718
• 单一同位素质量: 416.25358891
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(ccc(c2)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C21H32N6O3/c1-16(2)22-21(28)19-15-27(24-23-19)12-11-25-7-9-26(10-8-25)14-17-13-18(29-3)5-6-20(17)30-4/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,22,28)
• InChIKey: BEDXLCVODBUICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(2,5-dimethoxybenzyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848042
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.50512224
• LogD (pH = 7.4): 1.1494826
• Log P: 1.5286744
• 摩尔折射率: 127.6971 cm^3
• 极化性: 44.406994 Å^3
• 极化表面积: 84.75 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: 8
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.99
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6