2-[3,5-dimethyl-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 581911
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(Cc1cnn(c1)C)CC(C)C)C
• InChI: InChI=1S/C17H29N5O/c1-13(2)9-21(11-16-8-18-20(5)10-16)12-17-14(3)19-22(6-7-23)15(17)4/h8,10,13,23H,6-7,9,11-12H2,1-5H3
• InChIKey: DGWRNEBWNSOPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}pyrazol-1-yl)ethanol
• 别名: 2-[4-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2479193
• LogD (pH = 7.4): 0.52644724
• Log P: 1.3799685
• 摩尔折射率: 116.7978 cm^3
• 极化性: 35.61374 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.53
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8