4-({4-methoxy-3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)-1,4-diazepan-2-one

• ChemBase编号: 510918
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2cc(N3CCCC3)cnn2)c(ccc(c1)CN1CC(=O)NCCC1)OC
• Canonical SMILES: COc1ccc(cc1c1nncc(c1)N1CCCC1)CN1CCCNC(=O)C1
• InChI: InChI=1S/C21H27N5O2/c1-28-20-6-5-16(14-25-8-4-7-22-21(27)15-25)11-18(20)19-12-17(13-23-24-19)26-9-2-3-10-26/h5-6,11-13H,2-4,7-10,14-15H2,1H3,(H,22,27)
• InChIKey: JWYJOMQWKQSGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methoxy-3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-({4-methoxy-3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)-1,4-diazepan-2-one
• 别名: 4-{4-methoxy-3-[5-(1-pyrrolidinyl)-3-pyridazinyl]benzyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.850003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62918204
• LogD (pH = 7.4): 0.7690438
• Log P: 0.88959754
• 摩尔折射率: 111.204 cm^3
• 极化性: 42.841423 Å^3
• 极化表面积: 70.59 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: 1.76
• LOG S: -3.48
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5