dimethyl({2-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)morpholin-2-yl]ethyl})amine

• ChemBase编号: 533323
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)[nH]nc2c1CCCC2
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C16H26N4O2/c1-19(2)8-7-12-11-20(9-10-22-12)16(21)15-13-5-3-4-6-14(13)17-18-15/h12H,3-11H2,1-2H3,(H,17,18)
• InChIKey: JTGOHXUHSUXGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)morpholin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)morpholin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-[4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2-morpholinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 11.3199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.520417
• LogD (pH = 7.4): -0.9932923
• Log P: 0.7414644
• 摩尔折射率: 87.1823 cm^3
• 极化性: 32.696293 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3