N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 319523
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(nccc1)c1cc(C(=O)NCc2nc3c(cn2)CCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5O/c24-18(13-4-1-6-15(10-13)23-9-3-8-21-23)20-12-17-19-11-14-5-2-7-16(14)22-17/h1,3-4,6,8-11H,2,5,7,12H2,(H,20,24)
• InChIKey: PBRVUTUCIPKTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.884963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1254997
• LogD (pH = 7.4): 2.125578
• Log P: 2.1255789
• 摩尔折射率: 91.6398 cm^3
• 极化性: 34.521015 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4