3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

• ChemBase编号: 728619
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nnc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-13-5-6-15(20-19-13)25-8-3-4-14(10-25)17-22-21-16(23(17)2)11-24-9-7-18-12-24/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3
• InChIKey: FTHOWTYIDHBEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• IUPAC传统名: 3-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3535127
• LogD (pH = 7.4): 0.14479546
• Log P: 0.20594935
• 摩尔折射率: 99.0397 cm^3
• 极化性: 35.33064 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.84
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4