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

• ChemBase编号: 697527
• 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)N(Cc1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-3-11-27-21-10-9-19(25(2)17-18-7-5-4-6-8-18)16-20(21)22(24-27)23(28)26-12-14-29-15-13-26/h3-8,19H,1,9-17H2,2H3
• InChIKey: GQRPGAMUVLGQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-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-benzyl-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-benzyl-N-methyl-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: 0
• LogD (pH = 5.5): -0.43552184
• LogD (pH = 7.4): 1.0431523
• Log P: 2.860547
• 摩尔折射率: 127.221 cm^3
• 极化性: 43.871403 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.08
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6