7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 504873
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-20-14(10-4-2-3-5-11(10)19-20)16(24)21-6-7-22-12(15(17)23)8-18-13(22)9-21/h8H,2-7,9H2,1H3,(H2,17,23)
• InChIKey: HTKSVKYCPWRWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58136207
• LogD (pH = 7.4): -0.55314237
• Log P: -0.55276835
• 摩尔折射率: 99.5471 cm^3
• 极化性: 32.351208 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.89
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 2