N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 521481
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1n[nH]c2c1CCC2)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H19N5O2/c1-21-13-7-6-10(8-14(13)22(2)17(21)24)9-18-16(23)15-11-4-3-5-12(11)19-20-15/h6-8H,3-5,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: NXRBFRIMHUECAS-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.496007
• LogD (pH = 7.4): 1.4960101
• Log P: 1.4960111
• 摩尔折射率: 91.0424 cm^3
• 极化性: 33.200783 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.32
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 3