N-(1-carbamoylcyclopentyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 641941
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H22N4O2/c1-19-11-7-3-2-6-10(11)12(18-19)13(20)17-15(14(16)21)8-4-5-9-15/h2-9H2,1H3,(H2,16,21)(H,17,20)
• InChIKey: PIHWABVKTDUWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3315071
• LogD (pH = 7.4): 1.3315101
• Log P: 1.3315102
• 摩尔折射率: 90.438 cm^3
• 极化性: 29.795515 Å^3
• 极化表面积: 90.01 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: 2
• Log P: -0.04
• LOG S: -2.59
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 3