N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 726685
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1nn(c2c1c(OC(C)C)ccc2)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1n[nH]c3c1CCC3)nn2C)C
• InChI: InChI=1S/C18H21N5O2/c1-10(2)25-14-9-5-8-13-15(14)17(22-23(13)3)19-18(24)16-11-6-4-7-12(11)20-21-16/h5,8-10H,4,6-7H2,1-3H3,(H,20,21)(H,19,22,24)
• InChIKey: NTJFECYXDRFREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.323301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1838462
• LogD (pH = 7.4): 3.183802
• Log P: 3.1838512
• 摩尔折射率: 108.9948 cm^3
• 极化性: 36.674744 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.71
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4