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

• ChemBase编号: 407642
• 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)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N5O/c1-14-20-7-8-24(14)13-19(5-6-19)12-21-18(25)16-4-2-3-15(9-16)17-10-22-23-11-17/h2-4,7-11H,5-6,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XYFPBFUCKQFARP-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)-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.415956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58443564
• LogD (pH = 7.4): 1.3535129
• Log P: 1.5968722
• 摩尔折射率: 97.0604 cm^3
• 极化性: 37.56922 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: 1.24
• LOG S: -2.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6