3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 517002
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N6O2/c1-29(14-20-17-7-3-5-9-19(17)25-26-20)23(30)11-10-21-27-28-22(31-21)12-15-13-24-18-8-4-2-6-16(15)18/h2,4,6,8,13,24H,3,5,7,9-12,14H2,1H3,(H,25,26)
• InChIKey: YESQBSMNTPHTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.310794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9255539
• LogD (pH = 7.4): 1.9256645
• Log P: 1.925666
• 摩尔折射率: 119.4738 cm^3
• 极化性: 45.286133 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -5.76
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 7