N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 612437
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H24N4O/c1-23(12-15-10-18(22-21-15)13-6-7-13)19(24)17-5-3-2-4-16(17)14-8-9-20-11-14/h2-5,10,13-14,20H,6-9,11-12H2,1H3,(H,21,22)
• InChIKey: OUPLRKXRDKLLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.06804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4916427
• LogD (pH = 7.4): -1.1268641
• Log P: 1.7431479
• 摩尔折射率: 95.7937 cm^3
• 极化性: 36.0426 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.81
• LOG S: -2.26
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5