5-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 567747
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(c3nc(n[nH]3)C)CCC2)ccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N6/c1-13-10-14(2)25(23-13)17-7-4-6-16(11-17)12-24-9-5-8-18(24)19-20-15(3)21-22-19/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,20,21,22)
• InChIKey: UXZKXYNGCXNYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.374777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4076523
• LogD (pH = 7.4): 2.6983473
• Log P: 2.685264
• 摩尔折射率: 101.4154 cm^3
• 极化性: 38.216892 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.34
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4