5-[(1-benzylpiperidin-4-yl)amino]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 537872
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)CC
• InChI: InChI=1S/C23H33N5O/c1-3-28-21-10-9-19(15-20(21)22(26-28)23(29)24-2)25-18-11-13-27(14-12-18)16-17-7-5-4-6-8-17/h4-8,18-19,25H,3,9-16H2,1-2H3,(H,24,29)
• InChIKey: XJNUORPHZNKWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9176853
• LogD (pH = 7.4): -0.67874634
• Log P: 2.1246877
• 摩尔折射率: 128.9921 cm^3
• 极化性: 44.869934 Å^3
• 极化表面积: 62.19 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: 1.93
• LOG S: -3.9
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5