2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase编号: 758688
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc2c(o1)cccc2)N1CC(c2n(c(nn2)Cn2nccc2)C)CCC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nc2c(o1)cccc2)Cn1cccn1
• InChI: InChI=1S/C19H21N7O/c1-24-17(13-26-11-5-9-20-26)22-23-18(24)14-6-4-10-25(12-14)19-21-15-7-2-3-8-16(15)27-19/h2-3,5,7-9,11,14H,4,6,10,12-13H2,1H3
• InChIKey: DUUDYLDPTKUTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0303211
• LogD (pH = 7.4): 2.031078
• Log P: 2.0310876
• 摩尔折射率: 113.6186 cm^3
• 极化性: 38.815517 Å^3
• 极化表面积: 77.8 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 4