1-{2-[1-(3-chloro-2-methylphenyl)-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 398964
• 分子式: C20H28ClN5
• 平均质量: 373.92282
• 单一同位素质量: 373.2033236
• SMILES: n1(c(nc(n1)CC1CC1)CCN1CCN(CC1)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1c1cccc(c1C)Cl)CC1CC1
• InChI: InChI=1S/C20H28ClN5/c1-15-17(21)4-3-5-18(15)26-20(22-19(23-26)14-16-6-7-16)8-9-25-12-10-24(2)11-13-25/h3-5,16H,6-14H2,1-2H3
• InChIKey: MWPSCDADLVLAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-chloro-2-methylphenyl)-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[2-(3-chloro-2-methylphenyl)-5-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl}-4-methylpiperazine
• 别名: 1-{2-[1-(3-chloro-2-methylphenyl)-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.202664
• LogD (pH = 7.4): 2.994844
• Log P: 3.9239216
• 摩尔折射率: 108.6577 cm^3
• 极化性: 41.843628 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6