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

• ChemBase编号: 500522
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC=C)CC=C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H30N4OS/c1-4-9-23(10-5-2)17-7-8-19-18(16-17)20(22-25(19)11-6-3)21(26)24-12-14-27-15-13-24/h4-6,17H,1-3,7-16H2
• InChIKey: JCGIIRAIQITJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-tris(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N,1-tris(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,1-triallyl-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: 0
• LogD (pH = 5.5): 0.54086334
• LogD (pH = 7.4): 2.3149989
• Log P: 3.1782327
• 摩尔折射率: 127.2194 cm^3
• 极化性: 43.5347 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8