2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 522684
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C17H29N5O/c1-3-20-8-4-6-15(20)14-22-17(23)12-16(13-18-22)21-9-5-7-19(2)10-11-21/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: QZEXVFYVLGJSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.7599525
• LogD (pH = 7.4): -2.3879318
• Log P: 0.35042274
• 摩尔折射率: 95.4462 cm^3
• 极化性: 35.737175 Å^3
• 极化表面积: 42.39 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4