N-cyclohexyl-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 377005
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-24-19-13-6-5-12-18(19)20(23-24)21(26)25(17-10-3-2-4-11-17)15-16-9-7-8-14-22-16/h7-9,14,17H,2-6,10-13,15H2,1H3
• InChIKey: NJSOMGUWAFWPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-cyclohexyl-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6711767
• LogD (pH = 7.4): 3.6886125
• Log P: 3.6888397
• 摩尔折射率: 113.9226 cm^3
• 极化性: 39.074085 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4