2-methyl-5-{3-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 453869
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1c(N2CC(CC2)CNCc2c(nn(c2)CC=C)C)cnn(c1=O)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O/c1-4-6-24-13-16(14(2)21-24)10-19-9-15-5-7-23(12-15)17-8-18(25)22(3)20-11-17/h4,8,11,13,15,19H,1,5-7,9-10,12H2,2-3H3
• InChIKey: RVKMVUJNXMEKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8568199
• LogD (pH = 7.4): -1.7744037
• Log P: 0.31862658
• 摩尔折射率: 112.0966 cm^3
• 极化性: 37.335464 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.14
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7