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

• ChemBase编号: 786654
• 分子式: C23H39N5OS
• 平均质量: 433.65366
• 单一同位素质量: 433.28753189
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H39N5OS/c1-5-11-28-21-10-9-19(26(8-4)13-12-25(6-2)7-3)18-20(21)22(24-28)23(29)27-14-16-30-17-15-27/h5,19H,1,6-18H2,2-4H3
• InChIKey: DWAYPFVIVCRIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[1-allyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0026398
• LogD (pH = 7.4): 0.45356795
• Log P: 2.8048015
• 摩尔折射率: 141.1589 cm^3
• 极化性: 49.22706 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.77
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6