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

• ChemBase编号: 647114
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(n(c(nn1)C1CN(Cc2n(ccn2)CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-3-9-26-12-8-20-17(26)14-25-10-4-6-16(13-25)19-23-22-18(24(19)2)15-27-11-5-7-21-27/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3
• InChIKey: ZCYWJOKMTWUJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.82346594
• LogD (pH = 7.4): 0.63162
• Log P: 0.8912738
• 摩尔折射率: 118.0454 cm^3
• 极化性: 39.813072 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: 1.4
• LOG S: -2.07
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7