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

• ChemBase编号: 497831
• 分子式: C26H43N5O2
• 平均质量: 457.65192
• 单一同位素质量: 457.34167564
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)CC1CCCCC1
• InChI: InChI=1S/C26H43N5O2/c1-27-25(32)24-22-17-21(9-10-23(22)31(29-24)18-20-7-3-2-4-8-20)28-19-26(11-5-6-12-26)30-13-15-33-16-14-30/h20-21,28H,2-19H2,1H3,(H,27,32)
• InChIKey: MBTNMMCGHDIGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26073024
• LogD (pH = 7.4): 0.8987756
• Log P: 3.2094984
• 摩尔折射率: 143.3212 cm^3
• 极化性: 51.08688 Å^3
• 极化表面积: 71.42 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: 6
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7