N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 407061
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ccc(c2ncn[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ncn[nH]1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H20N6O/c1-11-9-21-24(12(2)13-3-4-13)17(11)22-18(25)15-7-5-14(6-8-15)16-19-10-20-23-16/h5-10,12-13H,3-4H2,1-2H3,(H,22,25)(H,19,20,23)
• InChIKey: VLBHQHBKUKIKFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.241845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9343588
• LogD (pH = 7.4): 2.8784134
• Log P: 2.9352899
• 摩尔折射率: 119.1133 cm^3
• 极化性: 36.10476 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5