1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 748442
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H20N6O/c1-21-8-9-22-16(21)12(10-18-22)15(23)17-7-6-14-11-4-2-3-5-13(11)19-20-14/h8-10H,2-7H2,1H3,(H,17,23)(H,19,20)
• InChIKey: QXUKXFROVWBLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4935652
• LogD (pH = 7.4): 1.4944346
• Log P: 1.4944463
• 摩尔折射率: 98.7277 cm^3
• 极化性: 32.181023 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.28
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 4