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

• ChemBase编号: 829233
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-4-26-20(22-13-23-26)19(17-9-10-17)24-21(28)18-7-5-16(6-8-18)12-27-15(3)11-14(2)25-27/h5-8,11,13,17,19H,4,9-10,12H2,1-3H3,(H,24,28)
• InChIKey: CGOUUEVHKBBPMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.463072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4163423
• LogD (pH = 7.4): 2.4191127
• Log P: 2.4191484
• 摩尔折射率: 131.7433 cm^3
• 极化性: 40.60947 Å^3
• 极化表面积: 77.63 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: 1.9
• LOG S: -3.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7