N-[2-(3-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 644352
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1cc(Cl)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1cccc(c1)Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H33ClN4O2/c1-17(2)16-29-22-7-6-20(26-9-8-18-4-3-5-19(25)14-18)15-21(22)23(27-29)24(30)28-10-12-31-13-11-28/h3-5,14,17,20,26H,6-13,15-16H2,1-2H3
• InChIKey: WXILDINJHPNUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-isobutyl-3-(4-morpholinylcarbonyl)-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): 0.6787067
• LogD (pH = 7.4): 1.5512719
• Log P: 3.8832583
• 摩尔折射率: 136.0676 cm^3
• 极化性: 47.67271 Å^3
• 极化表面积: 59.39 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: 2.93
• LOG S: -5.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6