{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})methylamine

• ChemBase编号: 864331
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1cc(c(c(c1)CC=C)OC(C)C)OC)C
• Canonical SMILES: C=CCc1cc(CN(Cc2[nH]nc3c2CCC3)C)cc(c1OC(C)C)OC
• InChI: InChI=1S/C22H31N3O2/c1-6-8-17-11-16(12-21(26-5)22(17)27-15(2)3)13-25(4)14-20-18-9-7-10-19(18)23-24-20/h6,11-12,15H,1,7-10,13-14H2,2-5H3,(H,23,24)
• InChIKey: FOKHMSPBCMWWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-isopropoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl})methylamine
• 别名: (3-allyl-4-isopropoxy-5-methoxybenzyl)methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5688233
• LogD (pH = 7.4): 4.076545
• Log P: 4.3015137
• 摩尔折射率: 111.6167 cm^3
• 极化性: 42.41846 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.27
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9