N-methyl-5-(phenoxymethyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 668185
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)24-12-19-22-17(24)10-23(3)18(25)16-9-14(20-21-16)11-26-15-7-5-4-6-8-15/h4-9,12-13H,10-11H2,1-3H3,(H,20,21)
• InChIKey: NZPSUBZTNVUEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1637278
• LogD (pH = 7.4): 1.1629659
• Log P: 1.1638525
• 摩尔折射率: 100.3732 cm^3
• 极化性: 36.769367 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.18
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7