5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 854057
• 分子式: C25H41N5O2S
• 平均质量: 475.69034
• 单一同位素质量: 475.29809658
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H41N5O2S/c1-4-30-23-6-5-21(15-22(23)24(26-30)25(31)28-11-13-33-14-12-28)27-9-7-20(8-10-27)29-16-18(2)32-19(3)17-29/h18-21H,4-17H2,1-3H3/t18-,19+,21?
• InChIKey: NIRMIUAJGMCCTA-PMSBKCLSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.241845
• LogD (pH = 7.4): 0.3742103
• Log P: 1.982747
• 摩尔折射率: 147.8431 cm^3
• 极化性: 52.310852 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.06
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3