5-(azocan-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 655152
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H34N4OS/c1-2-10-26-20-9-8-18(24-11-6-4-3-5-7-12-24)17-19(20)21(23-26)22(27)25-13-15-28-16-14-25/h2,18H,1,3-17H2
• InChIKey: QXBAFQASCGKGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azocan-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(1-azocanyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10731449
• LogD (pH = 7.4): 1.4893951
• Log P: 3.4552364
• 摩尔折射率: 130.238 cm^3
• 极化性: 45.128635 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4