2-(morpholin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 317929
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c24-18(20-14-19(6-7-19)15-23-9-3-8-21-23)16-4-1-2-5-17(16)22-10-12-25-13-11-22/h1-5,8-9H,6-7,10-15H2,(H,20,24)
• InChIKey: BNBUWRKQAIBVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• 别名: 2-morpholin-4-yl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.300945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7344605
• LogD (pH = 7.4): 1.7345937
• Log P: 1.7345955
• 摩尔折射率: 108.3511 cm^3
• 极化性: 36.517906 Å^3
• 极化表面积: 59.39 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: 1.93
• LOG S: -3.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6