4-(1H-imidazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 466888
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(ncc(c1)CN(C(=O)CCCn1cncc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCCn1cncc1
• InChI: InChI=1S/C18H21N5O/c1-21(18(24)8-5-10-22-11-9-19-15-22)13-16-12-20-23(14-16)17-6-3-2-4-7-17/h2-4,6-7,9,11-12,14-15H,5,8,10,13H2,1H3
• InChIKey: FPCSCDPYUAHIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
• 别名: 4-(1H-imidazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9999145
• LogD (pH = 7.4): 1.4641116
• Log P: 1.5328102
• 摩尔折射率: 94.0384 cm^3
• 极化性: 36.06762 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7