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

• ChemBase编号: 501935
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6/c1-15-7-8-18(23-22-15)24-11-4-5-16(13-24)19-21-10-12-25(19)14-17-6-2-3-9-20-17/h2-3,6-10,12,16H,4-5,11,13-14H2,1H3
• InChIKey: BIEKNGOCYZIEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{3-[1-(2-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): 0.8044146
• LogD (pH = 7.4): 1.7480813
• Log P: 1.851828
• 摩尔折射率: 98.9659 cm^3
• 极化性: 36.712418 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: 0.64
• LOG S: -0.89
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4