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

• ChemBase编号: 664602
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(ccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)16-28-22-8-7-20(25-15-19-6-4-5-18(3)13-19)14-21(22)23(26-28)24(29)27-9-11-30-12-10-27/h4-6,13,17,20,25H,7-12,14-16H2,1-3H3
• InChIKey: TZZDPICETATCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(3-methylbenzyl)-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): 0.33508873
• LogD (pH = 7.4): 1.4508848
• Log P: 3.5039737
• 摩尔折射率: 131.549 cm^3
• 极化性: 45.797222 Å^3
• 极化表面积: 59.39 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: 2.79
• LOG S: -4.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5