2-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 681736
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c([nH]c2c1cccc2)CC1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5/c1-13-8-9-18(22-21-13)23-10-4-5-14(12-23)11-17-19-15-6-2-3-7-16(15)20-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,19,20)
• InChIKey: AIXAAQRPGPTMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[1-(6-methyl-3-pyridazinyl)-3-piperidinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8561912
• LogD (pH = 7.4): 2.5323873
• Log P: 2.5552554
• 摩尔折射率: 92.7435 cm^3
• 极化性: 35.617107 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3