1-(cyclohexylmethyl)-5-[(2-methoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 651060
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCOC)C(=O)NC
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C19H32N4O2/c1-20-19(24)18-16-12-15(21-10-11-25-2)8-9-17(16)23(22-18)13-14-6-4-3-5-7-14/h14-15,21H,3-13H2,1-2H3,(H,20,24)
• InChIKey: IUZSNXVTXFNRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99427205
• LogD (pH = 7.4): 0.40617535
• Log P: 2.0839083
• 摩尔折射率: 110.9683 cm^3
• 极化性: 38.131996 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6