4-chloro-1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401761
• 分子式: C16H15ClN4OS
• 平均质量: 346.8345
• 单一同位素质量: 346.0655098
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C16H15ClN4OS/c1-20-15(14(17)8-19-20)16(22)21(10-13-4-6-23-11-13)9-12-3-2-5-18-7-12/h2-8,11H,9-10H2,1H3
• InChIKey: LLKDALGJOFZBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1626072
• LogD (pH = 7.4): 2.2338505
• Log P: 2.23486
• 摩尔折射率: 102.6896 cm^3
• 极化性: 34.320126 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.33
• LOG S: -1.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5