5-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methylpyrimidine

• ChemBase编号: 794193
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N8O/c1-14-22-10-16(11-23-14)20(29)27-7-4-15(5-8-27)19-25-24-18(28(19)17-2-3-17)12-26-9-6-21-13-26/h6,9-11,13,15,17H,2-5,7-8,12H2,1H3
• InChIKey: XGTLSGWRRORKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0345058
• LogD (pH = 7.4): -0.46176893
• Log P: -0.39459378
• 摩尔折射率: 109.5254 cm^3
• 极化性: 40.082397 Å^3
• 极化表面积: 94.62 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: -1.69
• LOG S: -1.93
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5