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

• ChemBase编号: 314066
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1[nH]c2c(c1CNCc1cc(c(OCC(CN3CCCCCCC3)O)cc1)OC)CCC2
• Canonical SMILES: COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H38N4O3/c1-31-25-14-19(15-26-16-23-21-8-7-9-22(21)27-28-23)10-11-24(25)32-18-20(30)17-29-12-5-3-2-4-6-13-29/h10-11,14,20,26,30H,2-9,12-13,15-18H2,1H3,(H,27,28)
• InChIKey: QVJMEMMABQSTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0596695
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2184439
• LogD (pH = 7.4): 0.8130111
• Log P: 3.2259734
• 摩尔折射率: 128.2485 cm^3
• 极化性: 49.600124 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: 2.57
• LOG S: -3.65
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9