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

• ChemBase编号: 383155
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(nn(c2)CC)C)CCC1)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H28N8/c1-4-27-12-17(15(2)23-27)11-25-8-5-6-16(10-25)19-22-21-18(24(19)3)13-26-9-7-20-14-26/h7,9,12,14,16H,4-6,8,10-11,13H2,1-3H3
• InChIKey: NKRYYLRZCBTYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9379053
• LogD (pH = 7.4): -0.7166087
• Log P: 0.42695513
• 摩尔折射率: 118.7859 cm^3
• 极化性: 39.732685 Å^3
• 极化表面积: 69.59 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: 0.42
• LOG S: -1.24
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6