5-(azocan-1-yl)-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 792424
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCCC1)C)NCCN1CCCCC1
• InChI: InChI=1S/C23H39N5O/c1-26-21-11-10-19(28-15-8-3-2-4-9-16-28)18-20(21)22(25-26)23(29)24-12-17-27-13-6-5-7-14-27/h19H,2-18H2,1H3,(H,24,29)
• InChIKey: IMKZOZVEWPQRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azocan-1-yl)-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azocanyl)-1-methyl-N-[2-(1-piperidinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.827162
• LogD (pH = 7.4): 0.31721145
• Log P: 3.0081625
• 摩尔折射率: 130.9796 cm^3
• 极化性: 45.596672 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 4.12
• LOG S: -4.31
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5