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

• ChemBase编号: 392201
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(C(NC(=O)c2cc(n3nccc3)ccc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-2-23-17(19-12-21-23)16(13-7-8-13)22-18(25)14-5-3-6-15(11-14)24-10-4-9-20-24/h3-6,9-13,16H,2,7-8H2,1H3,(H,22,25)
• InChIKey: PWDILRPPBKWWMG-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]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.393998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.021607
• LogD (pH = 7.4): 2.0217006
• Log P: 2.0217023
• 摩尔折射率: 106.8478 cm^3
• 极化性: 35.99845 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6