N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 504973
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H23N5O/c1-15-17(7-4-8-19(15)24-11-2-3-12-24)22-20(26)25-13-5-6-16(14-25)18-9-10-21-23-18/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,21,23)(H,22,26)
• InChIKey: DGBQZWRAZAJEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387633
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6607792
• LogD (pH = 7.4): 3.660865
• Log P: 3.6608665
• 摩尔折射率: 114.1058 cm^3
• 极化性: 39.127518 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3