N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 549141
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(n2c(nc1)ccn2)C
• Canonical SMILES: CC(n1ncc(c1NC(=O)c1cnc2n(c1C)ncc2)C)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-10-8-20-23(11(2)13-4-5-13)16(10)21-17(24)14-9-18-15-6-7-19-22(15)12(14)3/h6-9,11,13H,4-5H2,1-3H3,(H,21,24)
• InChIKey: XKLCDKZMEKVNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1720464
• LogD (pH = 7.4): 2.172141
• Log P: 2.1721435
• 摩尔折射率: 114.0155 cm^3
• 极化性: 33.758183 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.71
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4