3-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 826588
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2/c24-18(25)5-9-23-14-16(12-20-23)13-21-7-3-8-22(11-10-21)15-17-4-1-2-6-19-17/h1-2,4,6,12,14H,3,5,7-11,13,15H2,(H,24,25)
• InChIKey: HVXIUEVWEZRIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5127182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1975048
• LogD (pH = 7.4): -2.2264163
• Log P: -2.1819277
• 摩尔折射率: 107.1371 cm^3
• 极化性: 37.080692 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.97
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7