N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 670782
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1nc2c(n1CCCNC(=O)Cn1c(=O)cc(cn1)N1CCCC1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H23N7O2/c27-18(14-26-19(28)12-15(13-21-26)24-9-3-4-10-24)20-8-5-11-25-17-7-2-1-6-16(17)22-23-25/h1-2,6-7,12-13H,3-5,8-11,14H2,(H,20,27)
• InChIKey: BVJUQQZHVSMNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.193695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21622935
• LogD (pH = 7.4): 0.21623361
• Log P: 0.21623367
• 摩尔折射率: 117.0668 cm^3
• 极化性: 40.302296 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.23
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7