1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 696544
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: n1[nH]c2c(c1CNCc1cc(c(OCC(CN3CCSCC3)O)cc1)OC)CCC2
• Canonical SMILES: COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H32N4O3S/c1-28-22-11-16(12-23-13-20-18-3-2-4-19(18)24-25-20)5-6-21(22)29-15-17(27)14-26-7-9-30-10-8-26/h5-6,11,17,23,27H,2-4,7-10,12-15H2,1H3,(H,24,25)
• InChIKey: JIRZNFIOGJFEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.05937
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.457986
• LogD (pH = 7.4): 0.9242001
• Log P: 1.8476287
• 摩尔折射率: 122.2646 cm^3
• 极化性: 47.140995 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.98
• LOG S: -3.27
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9