4-chloro-1,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 839847
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-13-16(19)17(22(2)21-13)18(24)20-9-11-23-10-8-15(12-23)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,20,24)
• InChIKey: AQGUGJNCWBNNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3357115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6214792
• LogD (pH = 7.4): 1.1521534
• Log P: 2.054057
• 摩尔折射率: 108.337 cm^3
• 极化性: 36.784454 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5