1-methyl-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: 313513
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C24H29N5OS/c1-28-21-10-9-18(15-19(21)23(27-28)24(30)29-13-5-6-14-29)25-12-11-22-26-20(16-31-22)17-7-3-2-4-8-17/h2-4,7-8,16,18,25H,5-6,9-15H2,1H3
• InChIKey: NCABHABPCOIZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-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): 0.21274939
• LogD (pH = 7.4): 1.3713198
• Log P: 3.3725948
• 摩尔折射率: 135.2291 cm^3
• 极化性: 48.29865 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6