2-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 533573
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1=C(CCC(=O)N1CCNCc1c(nn(c1)CC=C)C)c1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-3-12-24-15-18(16(2)22-24)14-21-11-13-25-20(26)10-9-19(23-25)17-7-5-4-6-8-17/h3-8,15,21H,1,9-14H2,2H3
• InChIKey: CVQWHYWSOOVSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7945635
• LogD (pH = 7.4): 0.9218733
• Log P: 1.8765397
• 摩尔折射率: 114.5247 cm^3
• 极化性: 39.38405 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 8