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

• ChemBase编号: 673685
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1n(cc(n1)COC)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C17H22N8O/c1-13-8-20-25(9-13)17-7-16(18-12-19-17)23-5-3-15(4-6-23)24-10-14(11-26-2)21-22-24/h7-10,12,15H,3-6,11H2,1-2H3
• InChIKey: KYSCQDOBAKFHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3621753
• LogD (pH = 7.4): 1.7518
• Log P: 1.7600496
• 摩尔折射率: 111.0071 cm^3
• 极化性: 36.187042 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: 0.95
• LOG S: -2.6
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5