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

• ChemBase编号: 665710
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ncncc2CCC)CCC1)C
• Canonical SMILES: CCCc1cncnc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-3-5-15-10-21-13-22-18(15)27-8-4-6-16(11-27)19-24-23-17(25(19)2)12-26-9-7-20-14-26/h7,9-10,13-14,16H,3-6,8,11-12H2,1-2H3
• InChIKey: AIGYAXGNSKKVKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0875484
• LogD (pH = 7.4): 1.6882961
• Log P: 1.7510699
• 摩尔折射率: 107.6493 cm^3
• 极化性: 38.995438 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6