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

• ChemBase编号: 634801
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1cnccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1cccnc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H31N5OS/c1-2-10-27-20-6-5-18(24-9-7-17-4-3-8-23-16-17)15-19(20)21(25-27)22(28)26-11-13-29-14-12-26/h3-4,8,16,18,24H,2,5-7,9-15H2,1H3
• InChIKey: RBERVKYTPCQDPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9250779
• LogD (pH = 7.4): 0.027265528
• Log P: 2.2762275
• 摩尔折射率: 130.9199 cm^3
• 极化性: 45.43064 Å^3
• 极化表面积: 63.05 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: 1.05
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5