N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]acetamide

• ChemBase编号: 791859
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(c(n(nc1C)C)C)CN(CC(=O)Nc1c(n(nc1C)CC)C)C(C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H32N6O/c1-9-25-16(7)19(14(5)22-25)20-18(26)11-24(12(2)3)10-17-13(4)21-23(8)15(17)6/h12H,9-11H2,1-8H3,(H,20,26)
• InChIKey: LKMVKJBSJYSZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{isopropyl[(trimethylpyrazol-4-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.426116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012766392
• LogD (pH = 7.4): 1.3427784
• Log P: 1.4747019
• 摩尔折射率: 130.1678 cm^3
• 极化性: 39.72397 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7