3-(cyclopropylmethyl)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 426099
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c2n(nc(c2)C(C)C)C)n(nc(n1)CC1CC1)C(C)C
• Canonical SMILES: Cn1nc(cc1c1nc(nn1C(C)C)CC1CC1)C(C)C
• InChI: InChI=1S/C16H25N5/c1-10(2)13-9-14(20(5)18-13)16-17-15(8-12-6-7-12)19-21(16)11(3)4/h9-12H,6-8H2,1-5H3
• InChIKey: IMAHDHXZRMEBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclopropylmethyl)-1-isopropyl-5-(5-isopropyl-2-methylpyrazol-3-yl)-1,2,4-triazole
• 别名: 3-(cyclopropylmethyl)-1-isopropyl-5-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5080378
• LogD (pH = 7.4): 3.5081947
• Log P: 3.5081968
• 摩尔折射率: 117.577 cm^3
• 极化性: 32.538338 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.6
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5