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

• ChemBase编号: 481077
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1[nH]cc(n1)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H24N6O2/c1-11-7-18-16(19-11)17(25)23-5-4-22(9-14(24)10-23)8-13-6-15(21-20-13)12-2-3-12/h6-7,12,14,24H,2-5,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: SPLCJWROKMGKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.237058
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9591947
• LogD (pH = 7.4): -0.28298038
• Log P: -0.26170745
• 摩尔折射率: 94.1341 cm^3
• 极化性: 35.380154 Å^3
• 极化表面积: 101.14 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: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.63
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4