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

• ChemBase编号: 570884
• 分子式: C27H38N4O2S
• 平均质量: 482.68122
• 单一同位素质量: 482.27154748
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H38N4O2S/c1-2-12-31-24-9-8-22(19-23(24)25(29-31)26(32)30-13-17-34-18-14-30)28-20-27(10-15-33-16-11-27)21-6-4-3-5-7-21/h3-7,22,28H,2,8-20H2,1H3
• InChIKey: JHDNEYYWLHPYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-propyl-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): 0.19653097
• LogD (pH = 7.4): 0.9158017
• Log P: 3.4143574
• 摩尔折射率: 151.4958 cm^3
• 极化性: 53.65685 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5