N-cyclopropyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 424569
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncc(c1)CN(C1CC1)C(=O)CCc1n(cnn1)C)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C19H22N6O/c1-23-14-20-22-18(23)9-10-19(26)24(16-7-8-16)12-15-11-21-25(13-15)17-5-3-2-4-6-17/h2-6,11,13-14,16H,7-10,12H2,1H3
• InChIKey: NVNHEWUBDCBYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclopropyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9819881
• LogD (pH = 7.4): 0.9821908
• Log P: 0.98219335
• 摩尔折射率: 101.2608 cm^3
• 极化性: 38.06109 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.78
• LOG S: -2.42
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7