methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[4-(propan-2-yl)phenyl]methyl}amine

• ChemBase编号: 495523
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nnn(c1)CCN(Cc1ccc(cc1)C(C)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(C)C)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H32N6O/c1-17(2)19-7-5-18(6-8-19)15-25(4)11-14-27-16-20(22-23-27)21(28)26-12-9-24(3)10-13-26/h5-8,16-17H,9-15H2,1-4H3
• InChIKey: NLVWURIFZHNBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[4-(propan-2-yl)phenyl]methyl}amine
• IUPAC传统名: [(4-isopropylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (4-isopropylbenzyl)methyl(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4134344
• LogD (pH = 7.4): 1.4331193
• Log P: 2.539319
• 摩尔折射率: 124.6908 cm^3
• 极化性: 42.957615 Å^3
• 极化表面积: 57.5 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.77
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6