N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 481718
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(C(=O)N(Cc2cc(F)ccc2)C(COC)C)c(n2c(nc1)ccn2)C
• Canonical SMILES: COCC(N(C(=O)c1cnc2n(c1C)ncc2)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4O2/c1-13(12-26-3)23(11-15-5-4-6-16(20)9-15)19(25)17-10-21-18-7-8-22-24(18)14(17)2/h4-10,13H,11-12H2,1-3H3
• InChIKey: IBAOYPRYKPTSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3872626
• LogD (pH = 7.4): 2.3873005
• Log P: 2.387301
• 摩尔折射率: 108.0864 cm^3
• 极化性: 36.173595 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6