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

• ChemBase编号: 518287
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-21-20(25)19-17-13-16(23-9-11-26-12-10-23)7-8-18(17)24(22-19)14-15-5-3-2-4-6-15/h15-16H,2-14H2,1H3,(H,21,25)
• InChIKey: BCWNPVKPRANQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-5-(4-morpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2577081
• LogD (pH = 7.4): 2.244235
• Log P: 2.2954311
• 摩尔折射率: 114.294 cm^3
• 极化性: 39.246666 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.186268
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.81
• LOG S: -3.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5