5-(4-methyl-1,4-diazepan-1-yl)-2-(quinolin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 732061
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-23-9-4-10-24(12-11-23)18-13-20(26)25(21-14-18)15-17-8-7-16-5-2-3-6-19(16)22-17/h2-3,5-8,13-14H,4,9-12,15H2,1H3
• InChIKey: VFMNWGPEOGZXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(quinolin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-quinolinylmethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6607933
• LogD (pH = 7.4): -0.0073015178
• Log P: 1.4730054
• 摩尔折射率: 103.479 cm^3
• 极化性: 40.110645 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3