5-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 490899
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)Cc1cc(no1)c1ccncc1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H20N6O2/c19-9-13-3-6-23(11-13)15-7-18(25)24(21-10-15)12-16-8-17(22-26-16)14-1-4-20-5-2-14/h1-2,4-5,7-8,10,13H,3,6,9,11-12,19H2
• InChIKey: XJKZZCPIGAPDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3327231
• LogD (pH = 7.4): -2.8928895
• Log P: -0.30448407
• 摩尔折射率: 98.5912 cm^3
• 极化性: 37.681362 Å^3
• 极化表面积: 100.85 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.88
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5