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

• ChemBase编号: 622831
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C16H24N6O/c1-3-21-8-5-14(18-21)13-22-16(23)11-15(12-17-22)20-7-4-6-19(2)9-10-20/h5,8,11-12H,3-4,6-7,9-10,13H2,1-2H3
• InChIKey: NZSUBSGPGSBEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1-ethylpyrazol-3-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(1-ethyl-1H-pyrazol-3-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): -3.0298042
• LogD (pH = 7.4): -1.3802378
• Log P: 0.100018755
• 摩尔折射率: 103.2097 cm^3
• 极化性: 33.902374 Å^3
• 极化表面积: 56.97 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: 0.06
• LOG S: -2.87
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4