methyl[2-methyl-2-(morpholin-4-yl)propyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 685602
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n[nH]c2c1CCCC2)CN(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H30N4O/c1-17(2,21-8-10-22-11-9-21)13-20(3)12-16-14-6-4-5-7-15(14)18-19-16/h4-13H2,1-3H3,(H,18,19)
• InChIKey: ITCLFEQHBUMHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-yl)propyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-yl)propyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N,2-dimethyl-2-morpholin-4-yl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 15.422831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54502904
• LogD (pH = 7.4): 1.2416219
• Log P: 2.013942
• 摩尔折射率: 91.4302 cm^3
• 极化性: 35.045155 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.09
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5