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

• ChemBase编号: 521299
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H32N4OS/c1-2-9-25-19-8-7-17(23-10-5-3-4-6-11-23)16-18(19)20(22-25)21(26)24-12-14-27-15-13-24/h2,17H,1,3-16H2
• InChIKey: LPTRAUKOKVTFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azepan-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(1-azepanyl)-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): -0.25169864
• LogD (pH = 7.4): 1.2746274
• Log P: 3.0106678
• 摩尔折射率: 125.637 cm^3
• 极化性: 43.287 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: 2.71
• LOG S: -4.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4