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

• ChemBase编号: 399067
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCC1)c1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C25H34N4OS/c1-28-22-10-9-20(17-21(22)23(27-28)24(30)29-13-15-31-16-14-29)26-18-25(11-5-6-12-25)19-7-3-2-4-8-19/h2-4,7-8,20,26H,5-6,9-18H2,1H3
• InChIKey: HZRLKNKJTBIQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenylcyclopentyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(1-phenylcyclopentyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(1-phenylcyclopentyl)methyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5645709
• LogD (pH = 7.4): 1.275914
• Log P: 3.7829547
• 摩尔折射率: 140.0737 cm^3
• 极化性: 49.28278 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5