3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 775883
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(n(nc(n1)CC1CC1)C1Cc2c(C1)cccc2)c1n(ncc1)CC
• Canonical SMILES: CCn1nccc1c1nc(nn1C1Cc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C20H23N5/c1-2-24-18(9-10-21-24)20-22-19(11-14-7-8-14)23-25(20)17-12-15-5-3-4-6-16(15)13-17/h3-6,9-10,14,17H,2,7-8,11-13H2,1H3
• InChIKey: ZRGHNECSWGEURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-5-(2-ethylpyrazol-3-yl)-1,2,4-triazole
• 别名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-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): 3.8040378
• LogD (pH = 7.4): 3.8040807
• Log P: 3.8040812
• 摩尔折射率: 131.7127 cm^3
• 极化性: 37.64898 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: 3.33
• LOG S: -4.48
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5