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

• ChemBase编号: 359099
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-13-3-4-15(20-19-13)25-8-5-14(6-9-25)17-22-21-16(23(17)2)11-24-10-7-18-12-24/h3-4,7,10,12,14H,5-6,8-9,11H2,1-2H3
• InChIKey: PINFMOOPHGQRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• IUPAC传统名: 3-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{4-[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): -0.51001656
• LogD (pH = 7.4): -0.0111199785
• Log P: 0.050041895
• 摩尔折射率: 99.1937 cm^3
• 极化性: 35.33095 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: -0.19
• LOG S: -2.81
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4