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

• ChemBase编号: 662696
• 分子式: C19H27ClN6O2
• 平均质量: 406.90968
• 单一同位素质量: 406.18840181
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(ccc(c2)Cl)O)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C19H27ClN6O2/c1-14(2)21-19(28)17-13-26(23-22-17)10-9-24-5-7-25(8-6-24)12-15-11-16(20)3-4-18(15)27/h3-4,11,13-14,27H,5-10,12H2,1-2H3,(H,21,28)
• InChIKey: QHZUWGNNBGVLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(5-chloro-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-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(5-chloro-2-hydroxybenzyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.424076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1061915
• LogD (pH = 7.4): 1.5141577
• Log P: 1.6674469
• 摩尔折射率: 121.5564 cm^3
• 极化性: 41.85784 Å^3
• 极化表面积: 86.52 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: 7
• 质子供体: 2
• Log P: 3.41
• LOG S: -2.7
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6