2-{cyclopropyl[4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine

• ChemBase编号: 770389
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c2nnn(c2)C(c2nccc(c2)C)C2CC2)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cc1ccnc(c1)C(n1nnc(c1)c1cn(nc1c1ccccc1)C)C1CC1
• InChI: InChI=1S/C22H22N6/c1-15-10-11-23-19(12-15)22(17-8-9-17)28-14-20(24-26-28)18-13-27(2)25-21(18)16-6-4-3-5-7-16/h3-7,10-14,17,22H,8-9H2,1-2H3
• InChIKey: ZBAFMJPBXACKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{cyclopropyl[4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine
• IUPAC传统名: 2-{cyclopropyl[4-(1-methyl-3-phenylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}-4-methylpyridine
• 别名: 2-{cyclopropyl[4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.458621
• LogD (pH = 7.4): 4.6061883
• Log P: 4.608469
• 摩尔折射率: 130.4122 cm^3
• 极化性: 43.818893 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.68
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5