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

• ChemBase编号: 822204
• 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)NCc1c([nH]nc1C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6O2/c1-12-15(13(2)23-22-12)11-20-18(26)14-4-5-17-16(10-14)21-19(24(17)3)25-6-8-27-9-7-25/h4-5,10H,6-9,11H2,1-3H3,(H,20,26)(H,22,23)
• InChIKey: BBIUWTVGLAWXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3317113
• LogD (pH = 7.4): 1.4884405
• Log P: 1.4908785
• 摩尔折射率: 104.8579 cm^3
• 极化性: 39.47161 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: 1.4
• LOG S: -3.08
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4