3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 739139
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2n(ccn2)CCC)CCC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H28N8/c1-3-8-27-11-7-21-17(27)13-25-9-4-5-16(12-25)19-23-22-18(24(19)2)14-26-10-6-20-15-26/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3
• InChIKey: XPZYNQXPQFUKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6763645
• LogD (pH = 7.4): 0.2451149
• Log P: 0.5686198
• 摩尔折射率: 106.9935 cm^3
• 极化性: 39.819267 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.75
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7