N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 379008
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2nc(cs2)C(C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H27N5OS/c1-14(2)18-13-28-19(23-18)12-26-9-5-6-15(11-26)10-22-21(27)20-16-7-3-4-8-17(16)24-25-20/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: OCJPUWSCWGZBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3282704
• LogD (pH = 7.4): 2.8636937
• Log P: 3.0187135
• 摩尔折射率: 112.7874 cm^3
• 极化性: 43.980614 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: 3.45
• LOG S: -5.35
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5