ethyl 3-{[1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 547745
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC(=O)OCC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(=O)OCC)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H30N4O3S/c1-3-9-24-17-6-5-15(21-8-7-18(25)27-4-2)14-16(17)19(22-24)20(26)23-10-12-28-13-11-23/h3,15,21H,1,4-14H2,2H3
• InChIKey: UQGOCVKGMSIUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: ethyl N-[1-allyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5101854
• LogD (pH = 7.4): -0.07612709
• Log P: 1.5503832
• 摩尔折射率: 123.901 cm^3
• 极化性: 42.964027 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7