4-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401625
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c1(c(c(n(n1)C)C(=O)NCC1Cc2c(OC1)cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15ClF3N3O2/c1-23-13(12(17)14(22-23)16(18,19)20)15(24)21-7-9-6-10-4-2-3-5-11(10)25-8-9/h2-5,9H,6-8H2,1H3,(H,21,24)
• InChIKey: UIBSSTGLWZXSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0516264
• LogD (pH = 7.4): 3.0516257
• Log P: 3.0516267
• 摩尔折射率: 97.6925 cm^3
• 极化性: 31.882143 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4