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

• ChemBase编号: 434981
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C21H21N5O2/c1-25(12-17-11-20(28-24-17)15-6-7-15)21(27)18-10-16(22-23-18)13-26-9-8-14-4-2-3-5-19(14)26/h2-5,8-11,15H,6-7,12-13H2,1H3,(H,22,23)
• InChIKey: VIFCUOFJDAOCNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.560631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.721965
• LogD (pH = 7.4): 2.7190893
• Log P: 2.7220058
• 摩尔折射率: 106.594 cm^3
• 极化性: 40.506268 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6