N,N-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 766081
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H29N5OS/c1-4-12-28-20-11-10-17(13-18(20)22(26-28)23(29)27(2)3)24-14-21-25-19(15-30-21)16-8-6-5-7-9-16/h5-9,15,17,24H,4,10-14H2,1-3H3
• InChIKey: LLCYIJKHFKEVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,N-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.214966
• LogD (pH = 7.4): 2.9452403
• Log P: 3.609115
• 摩尔折射率: 132.2613 cm^3
• 极化性: 47.269054 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.63
• LOG S: -5.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5