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

• ChemBase编号: 619465
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C20H20N6O2/c1-25(12-18-21-19(24-28-18)14-6-7-14)20(27)16-10-15(22-23-16)11-26-9-8-13-4-2-3-5-17(13)26/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,22,23)
• InChIKey: RAPKBOYDPDPXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8123732
• LogD (pH = 7.4): 2.8094432
• Log P: 2.812414
• 摩尔折射率: 105.2978 cm^3
• 极化性: 39.641243 Å^3
• 极化表面积: 92.84 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.28
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6