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

• ChemBase编号: 504424
• 分子式: C23H37N5O2S
• 平均质量: 447.63718
• 单一同位素质量: 447.26679645
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCC1)N1CCOCC1)C)N1CCSCC1
• InChI: InChI=1S/C23H37N5O2S/c1-26-20-5-4-18(16-19(20)21(25-26)22(29)27-10-14-31-15-11-27)24-17-23(6-2-3-7-23)28-8-12-30-13-9-28/h18,24H,2-17H2,1H3
• InChIKey: XCPWTTQUYKFKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-{[1-(4-morpholinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7903347
• LogD (pH = 7.4): -0.6317886
• Log P: 1.68005
• 摩尔折射率: 137.833 cm^3
• 极化性: 48.632504 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.77
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5