2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 793723
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-21(2)14-10-18(25)23(20-11-14)13-17(24)19-12-15(16-6-5-9-26-16)22-7-3-4-8-22/h5-6,9-11,15H,3-4,7-8,12-13H2,1-2H3,(H,19,24)
• InChIKey: QCCSMHMXFPSGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.955422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6290784
• LogD (pH = 7.4): -0.8748742
• Log P: -0.23402801
• 摩尔折射率: 99.5891 cm^3
• 极化性: 37.120754 Å^3
• 极化表面积: 81.39 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: -0.38
• LOG S: -2.81
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7