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

• ChemBase编号: 517294
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C23H27N5OS/c1-27-20-10-9-17(13-18(20)22(26-27)23(29)28-11-5-6-12-28)24-14-21-25-19(15-30-21)16-7-3-2-4-8-16/h2-4,7-8,15,17,24H,5-6,9-14H2,1H3
• InChIKey: UBYKZUHDULKMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 0.7401259
• LogD (pH = 7.4): 2.4705117
• Log P: 3.135582
• 摩尔折射率: 130.5297 cm^3
• 极化性: 46.53922 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.21
• LOG S: -6.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5