1-(cyclohexylmethyl)-N-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 732103
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC1(COC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(C)COC1)CC2)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-21(13-27-14-21)12-23-16-8-9-18-17(10-16)19(20(26)22-2)24-25(18)11-15-6-4-3-5-7-15/h15-16,23H,3-14H2,1-2H3,(H,22,26)
• InChIKey: LCPCXNBLCIGQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8364373
• LogD (pH = 7.4): 0.15643163
• Log P: 2.353349
• 摩尔折射率: 118.1064 cm^3
• 极化性: 41.085335 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.59
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6