N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 465394
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2n(ccn2)C)C2CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-13-12-14(2)25(23-13)17-8-6-16(7-9-17)20(26)22-18(15-4-5-15)19-21-10-11-24(19)3/h6-12,15,18H,4-5H2,1-3H3,(H,22,26)
• InChIKey: WQKBXGUZUFABPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.139202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8519164
• LogD (pH = 7.4): 2.3448138
• Log P: 2.3596914
• 摩尔折射率: 101.6144 cm^3
• 极化性: 38.564606 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5