N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 620679
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H20N6O2/c1-23-8-4-5-15(23)13-10-14(22-21-13)18(26)20-11-12-6-7-16-17(9-12)25(3)19(27)24(16)2/h4-10H,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: PIPUWBLTAPYUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.514952
• LogD (pH = 7.4): 1.5105308
• Log P: 1.5150198
• 摩尔折射率: 102.6764 cm^3
• 极化性: 38.934593 Å^3
• 极化表面积: 86.26 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 4