3-[(dimethylamino)methyl]-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 329053
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1nn(c(c1)c1cccs1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-18(2)10-16(22)6-7-20(11-16)15(21)12-9-13(19(3)17-12)14-5-4-8-23-14/h4-5,8-9,22H,6-7,10-11H2,1-3H3
• InChIKey: VGISXYQCNVWNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5661802
• LogD (pH = 7.4): -0.9682675
• Log P: 0.62983626
• 摩尔折射率: 102.1324 cm^3
• 极化性: 35.65966 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4