N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 671059
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N5O/c1-14-20-10-11-24(14)13-19(7-8-19)12-21-18(25)16-4-2-15(3-5-16)17-6-9-22-23-17/h2-6,9-11H,7-8,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: FEDJMNJOUXBTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.378224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9702198
• LogD (pH = 7.4): 1.7393624
• Log P: 1.9827225
• 摩尔折射率: 96.6884 cm^3
• 极化性: 37.568737 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6