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

• ChemBase编号: 401692
• 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)c1cc(n[nH]1)C1CC1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H19N5O2/c1-21-14-6-3-10(7-15(14)22(2)17(21)24)9-18-16(23)13-8-12(19-20-13)11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: FUZPCGSDQRXOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1694307
• LogD (pH = 7.4): 1.167487
• Log P: 1.1695491
• 摩尔折射率: 90.3699 cm^3
• 极化性: 33.272408 Å^3
• 极化表面积: 81.33 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: 2.17
• LOG S: -3.42
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 4