1-(prop-2-en-1-yl)-N-[3-(propan-2-yloxy)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 593264
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H34N4O2S/c1-4-9-25-19-7-6-17(22-8-5-12-27-16(2)3)15-18(19)20(23-25)21(26)24-10-13-28-14-11-24/h4,16-17,22H,1,5-15H2,2-3H3
• InChIKey: ZMOYAVBSEYKDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-N-[3-(propan-2-yloxy)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3-isopropoxypropyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-isopropoxypropyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.077758
• LogD (pH = 7.4): -0.13743615
• Log P: 2.1190524
• 摩尔折射率: 128.6756 cm^3
• 极化性: 44.711166 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8