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

• ChemBase编号: 331347
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c(ncc1)C)CC1CN(c2nnc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-16-21-11-13-24(16)14-17-6-5-12-25(15-17)20-10-9-19(22-23-20)18-7-3-2-4-8-18/h2-4,7-11,13,17H,5-6,12,14-15H2,1H3
• InChIKey: MNAZFAQNJBGVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• 别名: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0333579
• LogD (pH = 7.4): 2.8074522
• Log P: 3.0516913
• 摩尔折射率: 101.8031 cm^3
• 极化性: 39.07519 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4