N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 679484
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CC1OCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1)C
• InChI: InChI=1S/C24H29N5O4/c1-15-8-20(28(4)26-15)24(30)29(13-18-6-5-7-31-18)12-17-9-16-10-21-22(33-14-32-21)11-19(16)25-23(17)27(2)3/h8-11,18H,5-7,12-14H2,1-4H3
• InChIKey: VURFNNCYDXMGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8123487
• LogD (pH = 7.4): 2.3620136
• Log P: 2.3769212
• 摩尔折射率: 135.5998 cm^3
• 极化性: 48.00454 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.38
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5