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

• ChemBase编号: 643802
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(noc1CNC(=O)CCc1n[nH]c2c1CCCC2)Cc1sccc1
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c24-17(8-7-15-13-5-1-2-6-14(13)21-22-15)19-11-18-20-16(23-25-18)10-12-4-3-9-26-12/h3-4,9H,1-2,5-8,10-11H2,(H,19,24)(H,21,22)
• InChIKey: GWVDANDQUUSKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.522095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7610078
• LogD (pH = 7.4): 2.7611964
• Log P: 2.7612019
• 摩尔折射率: 100.2547 cm^3
• 极化性: 36.97405 Å^3
• 极化表面积: 96.7 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: 2.01
• LOG S: -3.62
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7