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

• ChemBase编号: 648616
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)24-11-20-21-16(24)10-23(3)18(25)15-9-19-22-17(15)13-6-5-7-14(8-13)26-4/h5-9,11-12H,10H2,1-4H3,(H,19,22)
• InChIKey: YBPAKALBYGHOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.599833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1664643
• LogD (pH = 7.4): 1.1663299
• Log P: 1.1666036
• 摩尔折射率: 101.0193 cm^3
• 极化性: 38.098446 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6