1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 623049
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c([nH]nc1C)C)CN1CC(C(=O)O)CN(CCN2CCCC2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1c(C)n[nH]c1C)CCN1CCCC1
• InChI: InChI=1S/C18H31N5O2/c1-14-17(15(2)20-19-14)13-23-10-9-22(11-16(12-23)18(24)25)8-7-21-5-3-4-6-21/h16H,3-13H2,1-2H3,(H,19,20)(H,24,25)
• InChIKey: QGTDNGSGWMZSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6659942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.922903
• LogD (pH = 7.4): -3.1444113
• Log P: -2.3536289
• 摩尔折射率: 100.4804 cm^3
• 极化性: 38.236275 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -4.61
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6