6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 388776
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)C2=NNC(=O)CC2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H19N5O2/c1-10-4-2-5-11-15(10)19-16(18-11)13-6-3-9-22(13)17(24)12-7-8-14(23)21-20-12/h2,4-5,13H,3,6-9H2,1H3,(H,18,19)(H,21,23)
• InChIKey: XHKVMPMFFFOYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.452574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.192147
• LogD (pH = 7.4): 1.3894715
• Log P: 1.392777
• 摩尔折射率: 87.9555 cm^3
• 极化性: 34.66982 Å^3
• 极化表面积: 90.45 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: 2
• Log P: -0.78
• LOG S: -2.22
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2