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

• ChemBase编号: 615208
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(nnn(c1)CCN1CCN(Cc2cc(c(cc2)OC)C)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N6O2/c1-16(2)22-21(28)19-15-27(24-23-19)12-11-25-7-9-26(10-8-25)14-18-5-6-20(29-4)17(3)13-18/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,22,28)
• InChIKey: WGJKSRPCLNYEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2191597
• LogD (pH = 7.4): 1.5389737
• Log P: 2.199767
• 摩尔折射率: 126.2751 cm^3
• 极化性: 43.641556 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6