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

• ChemBase编号: 659766
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C19H26N4OS2/c1-22-17-5-4-14(20-7-6-15-3-2-10-26-15)13-16(17)18(21-22)19(24)23-8-11-25-12-9-23/h2-3,10,14,20H,4-9,11-13H2,1H3
• InChIKey: TZVICOUAUHPXQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6759618
• LogD (pH = 7.4): 0.20734899
• Log P: 2.527451
• 摩尔折射率: 120.8045 cm^3
• 极化性: 41.30792 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5