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

• ChemBase编号: 750184
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n[nH]c(c1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H22N6O2/c1-12-9-14(22-21-12)11-19-17(25)13-3-4-16-15(10-13)20-18(23(16)2)24-5-7-26-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: XGSZWAMLFAKDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2847638
• LogD (pH = 7.4): 1.4385812
• Log P: 1.4409802
• 摩尔折射率: 99.7442 cm^3
• 极化性: 37.71281 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4