N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 484625
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2cc3c(nc2)CCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H20N4O/c25-20(22-13-16-11-17-5-2-7-19(17)21-12-16)18-6-1-4-15(10-18)14-24-9-3-8-23-24/h1,3-4,6,8-12H,2,5,7,13-14H2,(H,22,25)
• InChIKey: RVRQWLUHDGMOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.206672
• LogD (pH = 7.4): 2.580264
• Log P: 2.5882976
• 摩尔折射率: 108.4622 cm^3
• 极化性: 36.4938 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5