2-tert-butyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 513037
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n12c(cc(n1)C(C)(C)C)[nH]c(cc2=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=c1cc(CC2CCc3c2cccc3)[nH]c2n1nc(c2)C(C)(C)C
• InChI: InChI=1S/C20H23N3O/c1-20(2,3)17-12-18-21-15(11-19(24)23(18)22-17)10-14-9-8-13-6-4-5-7-16(13)14/h4-7,11-12,14,21H,8-10H2,1-3H3
• InChIKey: SNNGZSJRGVEGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-tert-butyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-tert-butyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 11.217999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6761456
• LogD (pH = 7.4): 4.6760926
• Log P: 4.6761556
• 摩尔折射率: 97.9475 cm^3
• 极化性: 36.242954 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3