3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridazine

• ChemBase编号: 546276
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5/c1-13-4-7-16(20-19-13)21-9-2-3-15(12-21)17-18-8-10-22(17)11-14-5-6-14/h4,7-8,10,14-15H,2-3,5-6,9,11-12H2,1H3
• InChIKey: DJIBLDBDZQLVIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0829949
• LogD (pH = 7.4): 1.9321502
• Log P: 2.0441327
• 摩尔折射率: 88.9744 cm^3
• 极化性: 32.81214 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: 1.25
• LOG S: -2.44
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4