N-[2-(dimethylamino)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: 719557
• 分子式: C21H35N5OS
• 平均质量: 405.6005
• 单一同位素质量: 405.25623177
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(C)C)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H35N5OS/c1-5-9-26-19-8-7-17(24(6-2)11-10-23(3)4)16-18(19)20(22-26)21(27)25-12-14-28-15-13-25/h5,17H,1,6-16H2,2-4H3
• InChIKey: PLXKTWIBBSTQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)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-(dimethylamino)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-ethyl-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5410063
• LogD (pH = 7.4): 0.076955356
• Log P: 2.0911856
• 摩尔折射率: 131.6617 cm^3
• 极化性: 45.542683 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: 1.94
• LOG S: -2.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6