4-chloro-N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 483504
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C16H15ClN4O2/c1-20-11-14(17)15(19-20)16(22)21(10-13-6-4-8-23-13)9-12-5-2-3-7-18-12/h2-8,11H,9-10H2,1H3
• InChIKey: NQMBODBBSQKNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0443285
• LogD (pH = 7.4): 2.0617585
• Log P: 2.0619857
• 摩尔折射率: 97.203 cm^3
• 极化性: 32.54441 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5