N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 841058
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c2n(nc1)cccn2)C)C
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H20N6O/c1-11-14(12(2)21(3)20-11)5-6-15(23)18-9-13-10-19-22-8-4-7-17-16(13)22/h4,7-8,10H,5-6,9H2,1-3H3,(H,18,23)
• InChIKey: PEYBVVONECJHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.007511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6327489
• LogD (pH = 7.4): 0.63525563
• Log P: 0.6352877
• 摩尔折射率: 109.6583 cm^3
• 极化性: 32.662083 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.64
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5