{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 839274
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H25N5O/c1-24(14-19-17-5-3-6-18(17)22-23-19)12-15-7-8-20(26-2)16(11-15)13-25-10-4-9-21-25/h4,7-11H,3,5-6,12-14H2,1-2H3,(H,22,23)
• InChIKey: SDDQRTJWAQXMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2275786
• LogD (pH = 7.4): 2.628874
• Log P: 2.7912128
• 摩尔折射率: 115.2704 cm^3
• 极化性: 39.092655 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.92
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7