7-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 513868
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H20N4O3/c1-22-8-12(7-20-22)9-23(15-2-3-15)10-14-4-13-5-17-18(26-11-25-17)6-16(13)21-19(14)24/h4-8,15H,2-3,9-11H2,1H3,(H,21,24)
• InChIKey: VGIZPLQJOOCAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.56993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4424644
• LogD (pH = 7.4): 1.2380925
• Log P: 1.6617994
• 摩尔折射率: 109.6319 cm^3
• 极化性: 36.795547 Å^3
• 极化表面积: 68.62 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: 2.18
• LOG S: -3.63
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5