{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 634580
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N5/c1-13-17(14(2)22-21-13)8-9-23(3)12-16-11-19-18(20-16)10-15-6-4-5-7-15/h11,15H,4-10,12H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YWFKBJZNBXGHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 13.258998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28090075
• LogD (pH = 7.4): 1.9184018
• Log P: 2.506494
• 摩尔折射率: 95.4465 cm^3
• 极化性: 36.124252 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.66
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7