4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase编号: 833283
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-13-8-16(21-11-20-13)25-6-4-14(5-7-25)18-24-23-17(27(18)15-2-3-15)9-26-12-19-10-22-26/h8,10-12,14-15H,2-7,9H2,1H3
• InChIKey: LYPDNZHFTBDUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.15725648
• LogD (pH = 7.4): 0.4100185
• Log P: 0.42567283
• 摩尔折射率: 115.5888 cm^3
• 极化性: 37.40917 Å^3
• 极化表面积: 90.44 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: -0.57
• LOG S: -2.69
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5