methyl 4-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 389750
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(CN2CCN(Cc3sccc3)CCC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H22N4O2S/c1-22-16(21)15-13(10-17-18-15)11-19-5-3-6-20(8-7-19)12-14-4-2-9-23-14/h2,4,9-10H,3,5-8,11-12H2,1H3,(H,17,18)
• InChIKey: WWFOXROYCPFFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9979315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.129744
• LogD (pH = 7.4): 0.552727
• Log P: 1.7024342
• 摩尔折射率: 92.3594 cm^3
• 极化性: 35.045944 Å^3
• 极化表面积: 61.46 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6