5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 736513
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H19N7O2/c1-25(10-17-21-18(28-24-17)12-6-7-12)19(27)15-8-13(22-23-15)9-26-11-20-14-4-2-3-5-16(14)26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: VAZLXOKHCPNQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.482256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6957989
• LogD (pH = 7.4): 1.9805262
• Log P: 1.9898362
• 摩尔折射率: 103.1218 cm^3
• 极化性: 38.774967 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.43
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6