3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 601487
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCSCC1)CCCC2
• Canonical SMILES: O=C(N1CCSCC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H21N3OS/c18-14(17-7-9-19-10-8-17)6-5-13-11-3-1-2-4-12(11)15-16-13/h1-10H2,(H,15,16)
• InChIKey: IUPJIFDQDWGSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 3-(3-oxo-3-thiomorpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4513847
• LogD (pH = 7.4): 1.4515765
• Log P: 1.4515789
• 摩尔折射率: 79.7196 cm^3
• 极化性: 30.05301 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.01
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3