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

• ChemBase编号: 459833
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCc1ncccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCc1ccccn1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H31N5OS/c1-3-27-20-8-7-18(25(2)11-9-17-6-4-5-10-23-17)16-19(20)21(24-27)22(28)26-12-14-29-15-13-26/h4-6,10,18H,3,7-9,11-16H2,1-2H3
• InChIKey: BVZJSYBSAZFZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-[2-(2-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: 0
• LogD (pH = 5.5): -1.0401812
• LogD (pH = 7.4): 0.56155634
• Log P: 2.1665766
• 摩尔折射率: 131.1128 cm^3
• 极化性: 45.43119 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.06
• LOG S: -4.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5