3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 680744
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H24N6O/c1-11-12(2)20-21-15(11)7-8-16(23)19-13-3-5-14(6-4-13)22-9-17-18-10-22/h9-10,13-14H,3-8H2,1-2H3,(H,19,23)(H,20,21)/t13-,14-
• InChIKey: RNZKUZOCBXWHFJ-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.199443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41200706
• LogD (pH = 7.4): 0.41250184
• Log P: 0.41250816
• 摩尔折射率: 90.6881 cm^3
• 极化性: 33.19039 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: 0.3
• LOG S: -3.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5