1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 740584
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12n(cnc2)CCN(C(=O)CCc2c3c(n[nH]2)CCCC3)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(20-7-8-21-11-17-9-12(21)10-20)6-5-15-13-3-1-2-4-14(13)18-19-15/h9,11H,1-8,10H2,(H,18,19)
• InChIKey: PFXCDCHVUIPNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1945654
• LogD (pH = 7.4): 0.63674957
• Log P: 0.66857547
• 摩尔折射率: 84.7321 cm^3
• 极化性: 31.563625 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3