1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 650541
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nc(cs1)CO)N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCN(CC(C1)O)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H23N5O2S/c22-9-13-10-24-16(17-13)21-4-3-20(7-14(23)8-21)6-12-5-15(19-18-12)11-1-2-11/h5,10-11,14,22-23H,1-4,6-9H2,(H,18,19)
• InChIKey: FFNATZZANOQFSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.41420612
• LogD (pH = 7.4): 0.73524696
• Log P: 0.81506383
• 摩尔折射率: 93.6428 cm^3
• 极化性: 35.33674 Å^3
• 极化表面积: 88.51 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: -0.89
• LOG S: 0.02
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5