N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 324223
• 分子式: C24H29N5OS2
• 平均质量: 467.64996
• 单一同位素质量: 467.18135257
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H29N5OS2/c1-27(15-22-25-20(16-32-22)17-6-4-3-5-7-17)18-8-9-21-19(14-18)23(26-28(21)2)24(30)29-10-12-31-13-11-29/h3-7,16,18H,8-15H2,1-2H3
• InChIKey: IXAMBWOEGRQHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2178912
• LogD (pH = 7.4): 2.9436224
• Log P: 3.4739914
• 摩尔折射率: 143.6435 cm^3
• 极化性: 51.443245 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5