N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 541291
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(ncc(c1)CN(C(=O)CSCCN1CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CSCCN1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-21(19(24)16-25-12-11-22-9-5-6-10-22)14-17-13-20-23(15-17)18-7-3-2-4-8-18/h2-4,7-8,13,15H,5-6,9-12,14,16H2,1H3
• InChIKey: WYPGFTXULYSSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1251868
• LogD (pH = 7.4): 0.5236666
• Log P: 2.0056865
• 摩尔折射率: 105.4771 cm^3
• 极化性: 40.89595 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8