4-chloro-1-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 621827
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(n(ncc1Cl)CC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(Cl)cnn1CC
• InChI: InChI=1S/C17H20ClN3O3/c1-3-21-16(14(18)9-20-21)17(22)19-8-11-6-12-4-5-13(23-2)7-15(12)24-10-11/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,19,22)
• InChIKey: XAGUZYKJXFPBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.300432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9870625
• LogD (pH = 7.4): 1.9870639
• Log P: 1.9870645
• 摩尔折射率: 103.3026 cm^3
• 极化性: 34.97573 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5