1-(cyclohexylmethyl)-N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 546311
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nocc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1nocc1)CC1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-21-20(26)19-17-11-15(22-12-16-9-10-27-24-16)7-8-18(17)25(23-19)13-14-5-3-2-4-6-14/h9-10,14-15,22H,2-8,11-13H2,1H3,(H,21,26)
• InChIKey: XVOPKSRJUGFYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(3-isoxazolylmethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11721888
• LogD (pH = 7.4): 1.8113035
• Log P: 2.3013742
• 摩尔折射率: 115.4572 cm^3
• 极化性: 39.34673 Å^3
• 极化表面积: 84.98 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.5
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6