4-{3-cyclopropyl-5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 709630
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nc(n1)C1CC1)C(Cn1nc(nc1C)C)C)c1c(cncc1)C
• Canonical SMILES: Cc1nc(n(n1)CC(c1nc(nn1c1ccncc1C)C1CC1)C)C
• InChI: InChI=1S/C18H23N7/c1-11-9-19-8-7-16(11)25-18(21-17(23-25)15-5-6-15)12(2)10-24-14(4)20-13(3)22-24/h7-9,12,15H,5-6,10H2,1-4H3
• InChIKey: XLJKZQFLEYHMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8664774
• LogD (pH = 7.4): 2.3916771
• Log P: 2.8625438
• 摩尔折射率: 108.8578 cm^3
• 极化性: 36.513474 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5