N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 583226
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N5O/c1-13-17(11-22-19-7-9-23-25(13)19)20(26)24(16-3-4-16)12-14-2-5-18-15(10-14)6-8-21-18/h2,5-11,16,21H,3-4,12H2,1H3
• InChIKey: FYJQKESOXYBOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4392877
• LogD (pH = 7.4): 2.4393256
• Log P: 2.439326
• 摩尔折射率: 110.7054 cm^3
• 极化性: 38.417156 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4