5-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 651423
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H23N5O2/c1-22-13-15-5-3-2-4-14(15)10-17(22)19(26)24-8-6-23(7-9-24)16-11-18(25)21-20-12-16/h2-5,11-12,17H,6-10,13H2,1H3,(H,21,25)
• InChIKey: HMCCKLQATFQJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 5-{4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.411232
• LogD (pH = 7.4): 0.09547149
• Log P: 0.32048067
• 摩尔折射率: 101.0729 cm^3
• 极化性: 37.651066 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.12
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2