N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 416454
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C19H20N6/c1-3-24-14-15(12-21-24)13-23(2)19-11-17(16-7-5-4-6-8-16)22-18-9-10-20-25(18)19/h4-12,14H,3,13H2,1-2H3
• InChIKey: JPNAFEXVPPQISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 摩尔折射率: 120.4843 cm^3
• 极化性: 38.17518 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3924108
• LogD (pH = 7.4): 3.3925228
• Log P: 3.3925242

Provided by Chembridge

• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.28