5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 592236
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCN(CCC2)C)C(Cc2c1cccc2)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-16-12-17-6-3-4-7-19(17)26(16)21(28)15-25-20(27)13-18(14-22-25)24-9-5-8-23(2)10-11-24/h3-4,6-7,13-14,16H,5,8-12,15H2,1-2H3
• InChIKey: MMFHNRKSVDMZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.537062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3875642
• LogD (pH = 7.4): -0.7380657
• Log P: 0.7422205
• 摩尔折射率: 110.6735 cm^3
• 极化性: 41.31943 Å^3
• 极化表面积: 59.46 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: 1.99
• LOG S: -3.68
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3