1-methyl-2-(morpholin-4-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 478785
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(Cn1nccc1)C)c2)N1CCOCC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C19H24N6O2/c1-14(13-25-7-3-6-20-25)21-18(26)15-4-5-17-16(12-15)22-19(23(17)2)24-8-10-27-11-9-24/h3-7,12,14H,8-11,13H2,1-2H3,(H,21,26)
• InChIKey: VHOPVNVWKNWXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[1-(pyrazol-1-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.746034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6209527
• LogD (pH = 7.4): 1.7750416
• Log P: 1.7774458
• 摩尔折射率: 114.2279 cm^3
• 极化性: 39.632042 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5