1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 572390
• 分子式: C25H41N5OS
• 平均质量: 459.69094
• 单一同位素质量: 459.30318196
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H41N5OS/c1-2-30-22-9-8-20(18-21(22)23(27-30)24(31)28-14-16-32-17-15-28)26-19-25(10-4-5-11-25)29-12-6-3-7-13-29/h20,26H,2-19H2,1H3
• InChIKey: QEEDQJKRKMRJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-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): -2.074845
• LogD (pH = 7.4): 0.28475025
• Log P: 3.1057246
• 摩尔折射率: 145.6491 cm^3
• 极化性: 51.613617 Å^3
• 极化表面积: 53.4 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: 3.15
• LOG S: -5.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5