methyl 4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 380157
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H21N5O3/c1-20-7-5-17-15(20)14(22)11-4-3-6-21(9-11)10-12-8-18-19-13(12)16(23)24-2/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,18,19)
• InChIKey: KKBNXFQXOQNSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12930009
• LogD (pH = 7.4): 0.8264711
• Log P: 0.87416196
• 摩尔折射率: 89.3151 cm^3
• 极化性: 33.54535 Å^3
• 极化表面积: 93.11 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: -0.34
• LOG S: -1.63
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6