5,6-dimethyl-2-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 661378
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-15-12-18(25)24(21-16(15)2)14-19(26)23-9-3-8-22(10-11-23)13-17-4-6-20-7-5-17/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: ZNCRHJGILJGONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.602778
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1568894
• LogD (pH = 7.4): -0.51043767
• Log P: -0.14539823
• 摩尔折射率: 100.7626 cm^3
• 极化性: 38.186646 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.38
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4