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

• ChemBase编号: 457140
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c1-3-12-28-22-10-9-20(26(2)13-11-19-7-5-4-6-8-19)18-21(22)23(25-28)24(29)27-14-16-30-17-15-27/h3-8,20H,1,9-18H2,2H3
• InChIKey: HHOOJBGTSMFRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): -0.21961856
• LogD (pH = 7.4): 1.1118015
• Log P: 3.1492083
• 摩尔折射率: 131.976 cm^3
• 极化性: 45.638866 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: 2.07
• LOG S: -3.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7