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

• ChemBase编号: 568291
• 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)NCc1nc(ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(n1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H31N5OS/c1-3-9-27-20-8-7-17(23-15-18-6-4-5-16(2)24-18)14-19(20)21(25-27)22(28)26-10-12-29-13-11-26/h4-6,17,23H,3,7-15H2,1-2H3
• InChIKey: XWYYBLMANXOJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-1-propyl-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): -0.4555425
• LogD (pH = 7.4): 1.2641864
• Log P: 2.2004085
• 摩尔折射率: 130.2342 cm^3
• 极化性: 45.428925 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 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: -5.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4