3-(1H-pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 716174
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-4-1-3-15(11-16)12-25-10-2-9-22-25)23-17-5-7-18(8-6-17)24-13-20-21-14-24/h1-4,9-11,13-14,17-18H,5-8,12H2,(H,23,26)/t17-,18-
• InChIKey: OGYVHZLOHBJODN-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.016369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.248639
• LogD (pH = 7.4): 1.2490197
• Log P: 1.2490246
• 摩尔折射率: 112.0972 cm^3
• 极化性: 37.100636 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5