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

• ChemBase编号: 848388
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1[nH]c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C18H16ClN5O2/c1-10-3-6-16(26-10)14-8-15(23-22-14)18(25)24(2)9-17-20-12-5-4-11(19)7-13(12)21-17/h3-8H,9H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: LHZGIHWBBBFCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.396025
• LogD (pH = 7.4): 2.4525993
• Log P: 2.4762495
• 摩尔折射率: 98.4544 cm^3
• 极化性: 39.02644 Å^3
• 极化表面积: 90.81 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: 1.9
• LOG S: -3.52
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4