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

• ChemBase编号: 721527
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1scc(n1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H31N5OS/c1-2-30-22-11-10-19(16-20(22)24(28-30)25(31)29-14-6-7-15-29)26-13-12-23-27-21(17-32-23)18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,2,6-7,10-16H2,1H3
• InChIKey: MQYQVPMSXJOGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(1-pyrrolidinylcarbonyl)-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: 1
• LogD (pH = 5.5): 0.5698194
• LogD (pH = 7.4): 1.7295438
• Log P: 3.7294028
• 摩尔折射率: 139.9777 cm^3
• 极化性: 50.140995 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: 2.66
• LOG S: -6.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6