N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 315650
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1COc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-17(10-16(21-22)13(2)3)19(23)20-11-14-9-15-7-5-6-8-18(15)24-12-14/h5-8,10,13-14H,4,9,11-12H2,1-3H3,(H,20,23)
• InChIKey: BSZKEQFTVIVQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9155114
• LogD (pH = 7.4): 2.9155824
• Log P: 2.9155834
• 摩尔折射率: 105.8275 cm^3
• 极化性: 35.929035 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.82
• LOG S: -4.0
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5