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

• ChemBase编号: 790293
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H36N4O3/c1-18(2)16-29-23-9-8-20(27(3)17-19-6-5-7-21(14-19)31-4)15-22(23)24(26-29)25(30)28-10-12-32-13-11-28/h5-7,14,18,20H,8-13,15-17H2,1-4H3
• InChIKey: GCVXVDKLNVCERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(3-methoxybenzyl)-N-methyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023745459
• LogD (pH = 7.4): 1.6251062
• Log P: 3.215929
• 摩尔折射率: 138.2657 cm^3
• 极化性: 48.39486 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5