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

• ChemBase编号: 713659
• 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)NCC(CN(C)C)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H37N5OS/c1-6-26-18-8-7-16(22-14-21(2,3)15-24(4)5)13-17(18)19(23-26)20(27)25-9-11-28-12-10-25/h16,22H,6-15H2,1-5H3
• InChIKey: ROEJSBYPXDUBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N'-[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N,2,2-tetramethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6879485
• LogD (pH = 7.4): -1.2682512
• Log P: 2.0085227
• 摩尔折射率: 130.829 cm^3
• 极化性: 45.704334 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5