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

• ChemBase编号: 823215
• 分子式: C22H37N5OS
• 平均质量: 419.62708
• 单一同位素质量: 419.27188183
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5OS/c1-5-10-27-20-9-8-18(24(4)11-12-25(6-2)7-3)17-19(20)21(23-27)22(28)26-13-15-29-16-14-26/h5,18H,1,6-17H2,2-4H3
• InChIKey: HFTSFTQWSMUMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-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-methyl-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'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.197596
• LogD (pH = 7.4): 0.14527039
• Log P: 2.4479935
• 摩尔折射率: 136.4103 cm^3
• 极化性: 47.3847 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.47
• LOG S: -2.86
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6