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

• ChemBase编号: 346289
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C16H16ClN5O/c1-22(16(23)14-7-12(20-21-14)9-2-3-9)8-15-18-11-5-4-10(17)6-13(11)19-15/h4-7,9H,2-3,8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: CEFPGDUOVHARTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.674719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0144832
• LogD (pH = 7.4): 2.091179
• Log P: 2.0945323
• 摩尔折射率: 88.1403 cm^3
• 极化性: 34.16106 Å^3
• 极化表面积: 77.67 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: 2.46
• LOG S: -3.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4