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

• ChemBase编号: 637235
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc(n[nH]1)c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H19N5O3/c1-11-4-7-17(27-11)13-9-14(22-21-13)18(25)20-10-12-5-6-15-16(8-12)24(3)19(26)23(15)2/h4-9H,10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: UXDBNZOJQAYHCX-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5509924
• LogD (pH = 7.4): 1.5301566
• Log P: 1.5512664
• 摩尔折射率: 100.684 cm^3
• 极化性: 38.12675 Å^3
• 极化表面积: 94.47 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: 1.44
• LOG S: -3.09
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 4