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

• ChemBase编号: 761024
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCOCC1)c1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C25H34N4O2S/c1-28-22-8-7-20(17-21(22)23(27-28)24(30)29-11-15-32-16-12-29)26-18-25(9-13-31-14-10-25)19-5-3-2-4-6-19/h2-6,20,26H,7-18H2,1H3
• InChIKey: MBGFZAHVDLXRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)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): -0.68289196
• LogD (pH = 7.4): 0.035073865
• Log P: 2.535027
• 摩尔折射率: 142.2232 cm^3
• 极化性: 49.97465 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5