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

• ChemBase编号: 781538
• 分子式: C29H43N5O
• 平均质量: 477.68462
• 单一同位素质量: 477.34676102
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCCCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C29H43N5O/c1-32(21-23-12-6-3-7-13-23)28(35)27-25-20-24(14-15-26(25)33(2)31-27)30-22-29(16-8-4-9-17-29)34-18-10-5-11-19-34/h3,6-7,12-13,24,30H,4-5,8-11,14-22H2,1-2H3
• InChIKey: UEOJQOUTUVYVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.48

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7593222
• LogD (pH = 7.4): 1.5881958
• Log P: 4.5567994
• 摩尔折射率: 154.754 cm^3
• 极化性: 55.198936 Å^3
• 极化表面积: 53.4 Å^2