1-benzyl-N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 518100
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C25H37N5O2/c1-25(2,29-12-14-32-15-13-29)18-26-20-10-11-22-21(16-20)23(24(31)28(3)4)27-30(22)17-19-8-6-5-7-9-19/h5-9,20,26H,10-18H2,1-4H3
• InChIKey: RYEDWZWGVVUTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[2-methyl-2-(4-morpholinyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8417067
• LogD (pH = 7.4): 0.22932678
• Log P: 2.4620454
• 摩尔折射率: 139.8397 cm^3
• 极化性: 49.24442 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.4
• LOG S: -3.38
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7