4-methoxy-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 456551
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)OC)CC1)C)Cn1nccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22N8O/c1-23-15(11-25-7-3-6-20-25)21-22-17(23)13-4-8-24(9-5-13)14-10-16(26-2)19-12-18-14/h3,6-7,10,12-13H,4-5,8-9,11H2,1-2H3
• InChIKey: XANAAQSFOYILPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.88074464
• LogD (pH = 7.4): 0.95106983
• Log P: 0.952044
• 摩尔折射率: 111.3887 cm^3
• 极化性: 36.098064 Å^3
• 极化表面积: 86.78 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: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5