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

• ChemBase编号: 694780
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-3-10-27-21-9-8-19(24-16-18-6-4-17(2)5-7-18)15-20(21)22(25-27)23(28)26-11-13-29-14-12-26/h3-7,19,24H,1,8-16H2,2H3
• InChIKey: NECQPMWWTUBSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(4-methylbenzyl)-3-(4-morpholinylcarbonyl)-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: 1
• LogD (pH = 5.5): -0.17960347
• LogD (pH = 7.4): 0.92792666
• Log P: 2.9909205
• 摩尔折射率: 126.9675 cm^3
• 极化性: 43.79399 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6