2-methyl-N-(1-{[methyl(oxan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 407095
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N(CC2OCCCC2)C)c(occ1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H24N4O4/c1-13-16(6-8-25-13)18(24)20-14-9-19-22(10-14)12-17(23)21(2)11-15-5-3-4-7-26-15/h6,8-10,15H,3-5,7,11-12H2,1-2H3,(H,20,24)
• InChIKey: KOMFBMNVSMSKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{[methyl(oxan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1-{[methyl(oxan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: 2-methyl-N-(1-{2-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.985254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8143311
• LogD (pH = 7.4): 0.81434673
• Log P: 0.81434804
• 摩尔折射率: 108.7139 cm^3
• 极化性: 36.2051 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.48
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6