methyl 1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 349622
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-27-20(26)15-7-9-23(10-8-15)19(25)17-12-16(21-22-17)13-24-11-6-14-4-2-3-5-18(14)24/h2-6,11-12,15H,7-10,13H2,1H3,(H,21,22)
• InChIKey: FQIHFAGDLNRWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.574071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1471505
• LogD (pH = 7.4): 2.1443615
• Log P: 2.1471896
• 摩尔折射率: 101.8695 cm^3
• 极化性: 39.46085 Å^3
• 极化表面积: 80.22 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.4
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4