N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 610775
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1=NNC(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)C1=NNC(=O)CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-22(17(24)13-6-7-16(23)21-20-13)9-8-15-18-12-5-4-11(25-2)10-14(12)19-15/h4-5,10H,3,6-9H2,1-2H3,(H,18,19)(H,21,23)
• InChIKey: AHTBPALBHTWXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.522109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24095076
• LogD (pH = 7.4): 0.6868963
• Log P: 0.6977513
• 摩尔折射率: 91.5392 cm^3
• 极化性: 36.160095 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.21
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6