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

• ChemBase编号: 852012
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1ccncc1)CC)CCCC2
• Canonical SMILES: CCN(C(=O)CCc1n[nH]c2c1CCCC2)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-2-22(13-14-9-11-19-12-10-14)18(23)8-7-17-15-5-3-4-6-16(15)20-21-17/h9-12H,2-8,13H2,1H3,(H,20,21)
• InChIKey: MGJFQWWJAPGFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8442307
• LogD (pH = 7.4): 1.9524066
• Log P: 1.9540287
• 摩尔折射率: 91.5638 cm^3
• 极化性: 34.563103 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6