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

• ChemBase编号: 717998
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)18-29-23-10-9-21(27(3)12-11-20-7-5-4-6-8-20)17-22(23)24(26-29)25(30)28-13-15-31-16-14-28/h4-8,19,21H,9-18H2,1-3H3
• InChIKey: KJLGLHBNQJQGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-methyl-3-(4-morpholinylcarbonyl)-N-(2-phenylethyl)-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: 0
• LogD (pH = 5.5): 0.29257622
• LogD (pH = 7.4): 1.6217226
• Log P: 3.6622615
• 摩尔折射率: 136.5575 cm^3
• 极化性: 47.641926 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6