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

• ChemBase编号: 437498
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(CN(Cc2nc([nH]c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccn1C1CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-19-9-14(20-13)10-21-7-8-22(12-16(24)11-21)18(25)17-3-2-6-23(17)15-4-5-15/h2-3,6,9,15-16,24H,4-5,7-8,10-12H2,1H3,(H,19,20)
• InChIKey: OAUMVCMPTMEDDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3927319
• LogD (pH = 7.4): -0.13157496
• Log P: -0.012311568
• 摩尔折射率: 95.1725 cm^3
• 极化性: 36.24474 Å^3
• 极化表面积: 77.39 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: 2
• Log P: -2.41
• LOG S: -0.96
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4