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

• ChemBase编号: 477188
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCSCC1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4OS/c1-2-7-23-17-6-5-15(21-10-12-25-13-11-21)14-16(17)18(20-23)19(24)22-8-3-4-9-22/h2,15H,1,3-14H2
• InChIKey: SAUPMXBSIQTFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-pyrrolidinylcarbonyl)-5-(4-thiomorpholinyl)-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): -0.08949657
• LogD (pH = 7.4): 1.6243641
• Log P: 2.1215305
• 摩尔折射率: 116.435 cm^3
• 极化性: 39.605053 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: 1.4
• LOG S: -3.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4