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

• ChemBase编号: 644644
• 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)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H20N4O3/c24-19-14(7-13-8-17-18(26-12-25-17)9-16(13)21-19)10-22-5-1-3-15(22)11-23-6-2-4-20-23/h2,4,6-9,15H,1,3,5,10-12H2,(H,21,24)
• InChIKey: PXTBDJXMBBWFQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1586745
• LogD (pH = 7.4): 0.58769107
• Log P: 1.7390472
• 摩尔折射率: 109.1083 cm^3
• 极化性: 36.799408 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.85
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4