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

• ChemBase编号: 622687
• 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(OCC)ccc2)O)CC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N6O3/c1-4-30-19-7-5-6-17(20(19)28)14-26-10-8-25(9-11-26)12-13-27-15-18(23-24-27)21(29)22-16(2)3/h5-7,15-16,28H,4,8-14H2,1-3H3,(H,22,29)
• InChIKey: YHKDHCZFMSVFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.262323
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8729067
• LogD (pH = 7.4): 0.8878247
• Log P: 1.4379112
• 摩尔折射率: 127.9634 cm^3
• 极化性: 44.338856 Å^3
• 极化表面积: 95.75 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: 2
• Log P: 1.57
• LOG S: -2.43
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6