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

• ChemBase编号: 554178
• 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(c(OC)ccc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N6O3/c1-16(2)22-21(28)18-15-27(24-23-18)13-12-25-8-10-26(11-9-25)14-17-6-5-7-19(29-3)20(17)30-4/h5-7,15-16H,8-14H2,1-4H3,(H,22,28)
• InChIKey: JMOFTWWCAUJACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848043
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.52397054
• LogD (pH = 7.4): 1.137912
• Log P: 1.5286744
• 摩尔折射率: 127.6971 cm^3
• 极化性: 44.4094 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: 1.51
• LOG S: -2.21
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6