3-methyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 822170
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(c(ncc1)C1CCN(c2nnc(cc2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6/c1-15-2-3-18(23-22-15)24-11-6-17(7-12-24)19-21-10-13-25(19)14-16-4-8-20-9-5-16/h2-5,8-10,13,17H,6-7,11-12,14H2,1H3
• InChIKey: ROEMWDDCWVIYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36462277
• LogD (pH = 7.4): 1.4806571
• Log P: 1.6144487
• 摩尔折射率: 99.6421 cm^3
• 极化性: 36.710316 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.86
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4