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

• ChemBase编号: 762764
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2CC(CN(Cc3cc(n[nH]3)C3CC3)CC2)O)c([nH]cc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cc[nH]c1C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c1-12-16(4-5-19-12)18(25)23-7-6-22(10-15(24)11-23)9-14-8-17(21-20-14)13-2-3-13/h4-5,8,13,15,19,24H,2-3,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: NMPADRYYYQCXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113166
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21000665
• LogD (pH = 7.4): 0.59625727
• Log P: 0.62729293
• 摩尔折射率: 97.0191 cm^3
• 极化性: 36.238846 Å^3
• 极化表面积: 88.25 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: 4
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.53
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4