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

• ChemBase编号: 718888
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-2-26-20-9-8-18(23-11-10-17-6-4-3-5-7-17)16-19(20)21(24-26)22(27)25-12-14-28-15-13-25/h6,18,23H,2-5,7-16H2,1H3
• InChIKey: KCVHTCAEAGDBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-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): -0.7543386
• LogD (pH = 7.4): 0.08122945
• Log P: 2.4539027
• 摩尔折射率: 124.1726 cm^3
• 极化性: 42.681744 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: 2.03
• LOG S: -4.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5