(1R,5S)-6-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 507273
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: C1C[C@@H]2C[C@H](C1)N(C2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N4/c1-2-6-15(7-3-1)17-12-19(23-18(21-17)9-10-20-23)22-13-14-5-4-8-16(22)11-14/h1-3,6-7,9-10,12,14,16H,4-5,8,11,13H2/t14-,16+/m1/s1
• InChIKey: ZWEFQQOCMCYNHF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• 别名: 7-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1294866
• LogD (pH = 7.4): 4.1295247
• Log P: 4.129525
• 摩尔折射率: 101.3729 cm^3
• 极化性: 35.945896 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.67
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2