N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 726024
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H21N5O/c1-3-7-21-11(2)13(9-19-21)16(22)18-10-15-17-8-12-5-4-6-14(12)20-15/h8-9H,3-7,10H2,1-2H3,(H,18,22)
• InChIKey: QIVCJDDALXHKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.503534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4734546
• LogD (pH = 7.4): 1.4735199
• Log P: 1.4735211
• 摩尔折射率: 96.6038 cm^3
• 极化性: 31.484549 Å^3
• 极化表面积: 72.7 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: 1.75
• LOG S: -2.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5