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

• ChemBase编号: 536577
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(CN2CCN(Cc3ccncc3)CCC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-24-17(23)16-15(11-19-20-16)13-22-8-2-7-21(9-10-22)12-14-3-5-18-6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20)
• InChIKey: OBFYOPXHFZSRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.98112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9603068
• LogD (pH = 7.4): -0.18623716
• Log P: 0.6880533
• 摩尔折射率: 93.3126 cm^3
• 极化性: 35.479576 Å^3
• 极化表面积: 74.35 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: 1
• Log P: -0.46
• LOG S: 0.48
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6