N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 367179
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H22N4O/c1-15-5-2-8-19(23-15)20(17-9-10-17)24-21(26)18-7-3-6-16(13-18)14-25-12-4-11-22-25/h2-8,11-13,17,20H,9-10,14H2,1H3,(H,24,26)
• InChIKey: UDRZLXCGXPICOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.853696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8422356
• LogD (pH = 7.4): 2.911117
• Log P: 2.9120717
• 摩尔折射率: 111.7614 cm^3
• 极化性: 38.41537 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6