4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 685566
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncn1)c1cnc(nc1)N1CCOCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-4-15-10-17(9-14(15)3-1)25-18(22-13-23-25)16-11-20-19(21-12-16)24-5-7-26-8-6-24/h1-4,11-13,17H,5-10H2
• InChIKey: JNHPPYPHYSVIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4968061
• LogD (pH = 7.4): 2.4969635
• Log P: 2.4969654
• 摩尔折射率: 121.6979 cm^3
• 极化性: 37.360935 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3