1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 347969
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nccn1Cc1ccccc1)C)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)26-18(12-16(3)23-26)22-20(27)24(4)14-19-21-10-11-25(19)13-17-8-6-5-7-9-17/h5-12,15H,13-14H2,1-4H3,(H,22,27)
• InChIKey: ZVEWPPRLIUWHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-benzylimidazol-2-yl)methyl]-3-(2-isopropyl-5-methylpyrazol-3-yl)-1-methylurea
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.194231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8621517
• LogD (pH = 7.4): 2.3588176
• Log P: 2.3739858
• 摩尔折射率: 117.7104 cm^3
• 极化性: 39.96279 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6