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

• ChemBase编号: 494656
• 分子式: C23H36N4OS
• 平均质量: 416.62314
• 单一同位素质量: 416.26098279
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H36N4OS/c1-2-12-27-21-11-10-19(24-18-8-6-4-3-5-7-9-18)17-20(21)22(25-27)23(28)26-13-15-29-16-14-26/h2,18-19,24H,1,3-17H2
• InChIKey: QWXBFUZBRUYRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclooctyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-cyclooctyl-3-(4-thiomorpholinylcarbonyl)-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): 0.79476106
• LogD (pH = 7.4): 1.3720778
• Log P: 4.021093
• 摩尔折射率: 133.8155 cm^3
• 极化性: 46.97066 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5