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

• ChemBase编号: 546747
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H34N4O2/c1-2-12-27-21-9-8-19(24-11-10-18-6-4-3-5-7-18)17-20(21)22(25-27)23(28)26-13-15-29-16-14-26/h2,6,19,24H,1,3-5,7-17H2
• InChIKey: SZZXNHNLNIWUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(1-cyclohexen-1-yl)ethyl]-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): -0.37971944
• LogD (pH = 7.4): 0.457708
• Log P: 2.8283446
• 摩尔折射率: 128.5867 cm^3
• 极化性: 44.35936 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.28
• LOG S: -4.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7