N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 318538
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2nc(oc2C)c2sccc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C23H25N5O2S/c1-15-19(25-23(30-15)20-9-5-11-31-20)14-28-10-4-6-16(13-28)12-24-22(29)21-17-7-2-3-8-18(17)26-27-21/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,24,29)(H,26,27)
• InChIKey: ROKIMKNFDNEECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1129211
• LogD (pH = 7.4): 2.716272
• Log P: 2.9119878
• 摩尔折射率: 131.7875 cm^3
• 极化性: 47.45858 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.229015

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -6.05
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6