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

• ChemBase编号: 506670
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C23H27N5O2/c1-27-20-10-9-17(13-19(20)22(25-27)23(29)28-11-5-6-12-28)24-15-18-14-21(30-26-18)16-7-3-2-4-8-16/h2-4,7-8,14,17,24H,5-6,9-13,15H2,1H3
• InChIKey: AMSHSMMUSXTWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(5-phenyl-3-isoxazolyl)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): -0.050838757
• LogD (pH = 7.4): 1.6821967
• Log P: 2.383791
• 摩尔折射率: 127.1636 cm^3
• 极化性: 44.752422 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5