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

• ChemBase编号: 688263
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N5OS/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/h4-9,15,17,24H,1,10-14H2,2-3H3
• InChIKey: USSFPEFTWVBLKJ-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-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): 1.0685679
• LogD (pH = 7.4): 2.798696
• Log P: 3.4610345
• 摩尔折射率: 132.1514 cm^3
• 极化性: 47.109444 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: 2.35
• LOG S: -5.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7