6-methyl-2-[1-(pyridazine-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 698340
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2nnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cccnn1
• InChI: InChI=1S/C17H17N5O/c1-11-6-7-12-14(10-11)20-16(19-12)15-5-3-9-22(15)17(23)13-4-2-8-18-21-13/h2,4,6-8,10,15H,3,5,9H2,1H3,(H,19,20)
• InChIKey: ZSIBZIBXRKUEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(pyridazine-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(pyridazine-3-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-[1-(3-pyridazinylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.512501
• LogD (pH = 7.4): 1.6721833
• Log P: 1.6747191
• 摩尔折射率: 87.4418 cm^3
• 极化性: 33.68999 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.88
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2