3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 540000
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H23N5O2/c1-13-3-2-4-17(24)22(13)10-9-16(23)20-14-5-7-15(8-6-14)21-11-18-19-12-21/h2-4,11-12,14-15H,5-10H2,1H3,(H,20,23)/t14-,15-
• InChIKey: CBWOOPWFRNDKFR-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.424573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37679273
• LogD (pH = 7.4): -0.37653387
• Log P: -0.37653056
• 摩尔折射率: 94.8121 cm^3
• 极化性: 34.31172 Å^3
• 极化表面积: 80.12 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: -0.35
• LOG S: -2.61
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5