1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 432800
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(CN(CC1)CCO)O)CCCC2
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H28N4O3/c22-10-9-20-7-8-21(12-13(23)11-20)17(24)6-5-16-14-3-1-2-4-15(14)18-19-16/h13,22-23H,1-12H2,(H,18,19)
• InChIKey: XALDRNVPKYMOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 1-(2-hydroxyethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.424151
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3361406
• LogD (pH = 7.4): -0.71515423
• Log P: -0.38289726
• 摩尔折射率: 92.6644 cm^3
• 极化性: 35.311035 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5