5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 395025
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)17(24)15-4-3-14(25-15)11-22-16(23)7-13(9-19-22)21-6-5-12(8-18)10-21/h3-4,7,9,12H,5-6,8,10-11,18H2,1-2H3
• InChIKey: GXZFVFOHZPKHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[4-[3-(aminomethyl)-1-pyrrolidinyl]-6-oxo-1(6H)-pyridazinyl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.149646
• LogD (pH = 7.4): -3.7145383
• Log P: -1.1261936
• 摩尔折射率: 95.8046 cm^3
• 极化性: 35.084503 Å^3
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.98
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5