N-({1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 473432
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2sc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H25N5OS/c30-23(22-20-10-4-5-11-21(20)27-28-22)25-13-17-7-6-12-29(15-17)16-19-14-26-24(31-19)18-8-2-1-3-9-18/h1-5,8-11,14,17H,6-7,12-13,15-16H2,(H,25,30)(H,27,28)
• InChIKey: YQDBZWUURZJLCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0684439
• LogD (pH = 7.4): 2.8360906
• Log P: 3.5710871
• 摩尔折射率: 134.5532 cm^3
• 极化性: 48.831055 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -6.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6