N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 549222
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(C(C(=O)N(Cc2ccc(n3nccc3)cc2)C)C)c(ncc1)C
• Canonical SMILES: CN(C(=O)C(n1ccnc1C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-14(22-12-10-19-15(22)2)18(24)21(3)13-16-5-7-17(8-6-16)23-11-4-9-20-23/h4-12,14H,13H2,1-3H3
• InChIKey: SAWKLKANEQKSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69939053
• LogD (pH = 7.4): 1.4897789
• Log P: 1.6989653
• 摩尔折射率: 93.5186 cm^3
• 极化性: 35.9881 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.16
• LOG S: -2.55
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5