3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]urea

• ChemBase编号: 603644
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-24-12-11-20-18(24)17(15-5-3-2-4-6-15)23-19(26)22-16-9-10-21-25(16)13-14-7-8-14/h2-6,9-12,14,17H,7-8,13H2,1H3,(H2,22,23,26)
• InChIKey: CMGXXPCGULHUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[(1-methylimidazol-2-yl)(phenyl)methyl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.272784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7871116
• LogD (pH = 7.4): 2.226293
• Log P: 2.23809
• 摩尔折射率: 110.7421 cm^3
• 极化性: 37.47296 Å^3
• 极化表面积: 76.77 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: 2.4
• LOG S: -3.81
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6