5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 668972
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)Cc1onc(c1)CC
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1onc(c1)CC
• InChI: InChI=1S/C15H21N5O2/c1-2-12-5-14(22-18-12)10-20-15(21)6-13(8-17-20)19-4-3-11(7-16)9-19/h5-6,8,11H,2-4,7,9-10,16H2,1H3
• InChIKey: KWGHFSHWDGSHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-[3-(aminomethyl)-1-pyrrolidinyl]-2-[(3-ethyl-5-isoxazolyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3114367
• LogD (pH = 7.4): -2.876326
• Log P: -0.28798133
• 摩尔折射率: 85.2023 cm^3
• 极化性: 31.261765 Å^3
• 极化表面积: 87.96 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: -0.57
• LOG S: -2.24
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5