N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 503148
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1[nH]c2c(c1CCC(=O)NCC1=CCCCC1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC1=CCCCC1
• InChI: InChI=1S/C17H25N3O/c21-17(18-12-13-6-2-1-3-7-13)11-10-16-14-8-4-5-9-15(14)19-20-16/h6H,1-5,7-12H2,(H,18,21)(H,19,20)
• InChIKey: XWNNBZFSMGJSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2845745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6532073
• LogD (pH = 7.4): 2.6533992
• Log P: 2.6534016
• 摩尔折射率: 85.9808 cm^3
• 极化性: 32.266903 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5