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

• ChemBase编号: 390404
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(CN2CCN(Cc3ncccc3)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O2/c22-16(23)15-13(10-18-19-15)11-20-6-3-7-21(9-8-20)12-14-4-1-2-5-17-14/h1-2,4-5,10H,3,6-9,11-12H2,(H,18,19)(H,22,23)
• InChIKey: SSUXWDJGFHVRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7564247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9944615
• LogD (pH = 7.4): -2.01831
• Log P: -1.9804472
• 摩尔折射率: 88.0213 cm^3
• 极化性: 33.39185 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: 0.46
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5