6-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 566646
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(c(C(=O)N[C@H]3CC[C@H](n4cnnc4)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H22N6O2/c1-11-16-17(14-3-2-4-15(14)23-19(16)27-24-11)18(26)22-12-5-7-13(8-6-12)25-9-20-21-10-25/h9-10,12-13H,2-8H2,1H3,(H,22,26)/t12-,13-
• InChIKey: MJWQOTWEXGTLHS-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: 6-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.327829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6426122
• LogD (pH = 7.4): 0.64287263
• Log P: 0.642876
• 摩尔折射率: 101.1955 cm^3
• 极化性: 37.33192 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 3