5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 529110
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)NCc1cccs1
• InChI: InChI=1S/C21H30N4O2S/c1-25-18-8-7-15(23-14-21(27)9-3-2-4-10-21)12-17(18)19(24-25)20(26)22-13-16-6-5-11-28-16/h5-6,11,15,23,27H,2-4,7-10,12-14H2,1H3,(H,22,26)
• InChIKey: HDRNYBSNSOAWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.948094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49223915
• LogD (pH = 7.4): 0.56844056
• Log P: 2.6868923
• 摩尔折射率: 122.8784 cm^3
• 极化性: 42.634502 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 3.17
• LOG S: -5.46
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6