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

• ChemBase编号: 449929
• 分子式: C21H37N5OS
• 平均质量: 407.61638
• 单一同位素质量: 407.27188183
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)C)CC
• InChI: InChI=1S/C21H37N5OS/c1-5-24(6-2)11-10-23(4)17-8-9-19-18(16-17)20(22-26(19)7-3)21(27)25-12-14-28-15-13-25/h17H,5-16H2,1-4H3
• InChIKey: NYDUEXHSTXDFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-N'-[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-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): -1.5733654
• LogD (pH = 7.4): -0.22964916
• Log P: 2.0735517
• 摩尔折射率: 131.9962 cm^3
• 极化性: 45.704327 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4