N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 852598
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1[nH]nc2c1CCCC2)C1CCCC1
• InChI: InChI=1S/C26H31N3O3S/c1-31-23-13-12-18(15-24(23)32-17-20-9-6-14-33-20)16-29(19-7-2-3-8-19)26(30)25-21-10-4-5-11-22(21)27-28-25/h6,9,12-15,19H,2-5,7-8,10-11,16-17H2,1H3,(H,27,28)
• InChIKey: WDAVRNQFPBATTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.299387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.222679
• LogD (pH = 7.4): 5.222726
• Log P: 5.2227807
• 摩尔折射率: 131.0078 cm^3
• 极化性: 49.658234 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.64
• LOG S: -6.75
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7