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

• ChemBase编号: 433718
• 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(CN(C3CCCCC3)C)O)cc1)OC)CCC2
• Canonical SMILES: COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H38N4O3/c1-29(19-7-4-3-5-8-19)16-20(30)17-32-24-12-11-18(13-25(24)31-2)14-26-15-23-21-9-6-10-22(21)27-28-23/h11-13,19-20,26,30H,3-10,14-17H2,1-2H3,(H,27,28)
• InChIKey: WNQCOJSKRFXUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-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: 14.059972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.244365
• LogD (pH = 7.4): 0.5224508
• Log P: 3.2857404
• 摩尔折射率: 127.9187 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10