N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 421324
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(cc2)n2cnnc2)CC1
• InChI: InChI=1S/C19H22N6O/c1-14-9-15(2)25(23-14)11-19(7-8-19)10-20-18(26)16-3-5-17(6-4-16)24-12-21-22-13-24/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,26)
• InChIKey: JXBYWSSDKUBWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.434227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9755367
• LogD (pH = 7.4): 0.9786565
• Log P: 0.9786964
• 摩尔折射率: 122.7538 cm^3
• 极化性: 37.77194 Å^3
• 极化表面积: 77.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.73
• 极化表面积: 77.63 Å^2