1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 497178
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(C(=O)N2CC(CN(Cc3nc(n[nH]3)C)CC2)O)cc(n[nH]1)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-10-17-15(21-18-10)9-22-4-5-23(8-12(24)7-22)16(25)14-6-13(19-20-14)11-2-3-11/h6,11-12,24H,2-5,7-9H2,1H3,(H,19,20)(H,17,18,21)
• InChIKey: COOUJIIWXDSHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.503691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.560997
• LogD (pH = 7.4): -0.44886562
• Log P: -0.41455787
• 摩尔折射率: 93.9235 cm^3
• 极化性: 34.5229 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.74
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 4