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

• ChemBase编号: 730213
• 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)NCCn1ncc(c1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1cnn(c1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-14-12-21-25(13-14)6-5-20-18(26)15-3-4-17-16(11-15)22-19(23(17)2)24-7-9-27-10-8-24/h3-4,11-13H,5-10H2,1-2H3,(H,20,26)
• InChIKey: FGEQSJCWPFIVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.651711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7171105
• LogD (pH = 7.4): 1.871875
• Log P: 1.8742921
• 摩尔折射率: 114.8503 cm^3
• 极化性: 39.555256 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: 1.02
• LOG S: -2.76
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5