2-methyl-4-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 694893
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H29N5O2/c1-20(2,27)8-7-17-3-5-18(6-4-17)19(26)24-12-9-23(10-13-24)11-14-25-16-21-15-22-25/h3-6,15-16,27H,7-14H2,1-2H3
• InChIKey: MYOBKIZEWRMTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35399398
• LogD (pH = 7.4): 1.2809788
• Log P: 1.3244509
• 摩尔折射率: 118.3753 cm^3
• 极化性: 40.203022 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7