2-[3-methyl-4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 342299
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nn(c1)CCO)C)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: OCCn1nc(c(c1)CN(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C19H28N4O/c1-16-18(15-23(20-16)10-11-24)14-21(2)12-17-8-9-22(13-17)19-6-4-3-5-7-19/h3-7,15,17,24H,8-14H2,1-2H3
• InChIKey: OXGFUXUAMRRMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2589207
• LogD (pH = 7.4): 0.4632485
• Log P: 1.7592859
• 摩尔折射率: 110.4557 cm^3
• 极化性: 37.542305 Å^3
• 极化表面积: 44.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.93
• 极化表面积: 44.53 Å^2