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

• ChemBase编号: 793665
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H34N4O/c1-2-26-20-11-10-18(23-13-12-17-8-4-3-5-9-17)16-19(20)21(24-26)22(27)25-14-6-7-15-25/h8,18,23H,2-7,9-16H2,1H3
• InChIKey: YGADRAVXOXGRJT-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-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1300436
• LogD (pH = 7.4): 0.7054946
• Log P: 3.0782008
• 摩尔折射率: 122.6391 cm^3
• 极化性: 41.98666 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5