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

• ChemBase编号: 320755
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCCCC1)CC2)C
• InChI: InChI=1S/C21H35N5O/c1-22-20(27)19-17-14-16(8-9-18(17)25(2)24-19)23-15-21(10-4-5-11-21)26-12-6-3-7-13-26/h16,23H,3-15H2,1-2H3,(H,22,27)
• InChIKey: AYYMHITZTORXHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.017294
• LogD (pH = 7.4): -0.65844905
• Log P: 2.1640818
• 摩尔折射率: 120.6437 cm^3
• 极化性: 41.913597 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.73
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5