5-(1H-indol-1-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 555373
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H19N5O/c1-24(13-16-7-4-5-10-21-16)20(26)18-12-17(22-23-18)14-25-11-9-15-6-2-3-8-19(15)25/h2-12H,13-14H2,1H3,(H,22,23)
• InChIKey: QOKXQMVTPDAGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4987316
• LogD (pH = 7.4): 2.5133157
• Log P: 2.5164576
• 摩尔折射率: 100.652 cm^3
• 极化性: 38.91828 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5