3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 474186
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H25N5O/c1-4-10-23-11-15(13(3)22-23)18(24)19-9-8-17-20-12(2)14-6-5-7-16(14)21-17/h11H,4-10H2,1-3H3,(H,19,24)
• InChIKey: PSLZIGZXGVSVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.908758
• LogD (pH = 7.4): 1.9092258
• Log P: 1.9092321
• 摩尔折射率: 105.3365 cm^3
• 极化性: 35.081524 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6