N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 779307
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(NCC1CCN(C1)Cc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H28N4O/c1-16-5-2-3-7-19(16)15-24-10-9-18(14-24)11-21-20(25)8-4-6-17-12-22-23-13-17/h2-3,5,7,12-13,18H,4,6,8-11,14-15H2,1H3,(H,21,25)(H,22,23)
• InChIKey: MXSWSIWHPRMODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.306683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79374504
• LogD (pH = 7.4): 0.611954
• Log P: 2.5433383
• 摩尔折射率: 102.197 cm^3
• 极化性: 38.917164 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8