5-(1H-indol-1-ylmethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 511512
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccncn1
• InChI: InChI=1S/C19H18N6O/c1-24(11-15-6-8-20-13-21-15)19(26)17-10-16(22-23-17)12-25-9-7-14-4-2-3-5-18(14)25/h2-10,13H,11-12H2,1H3,(H,22,23)
• InChIKey: ATPUYOJLJFDTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(4-pyrimidinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8105565
• LogD (pH = 7.4): 1.8077049
• Log P: 1.8106195
• 摩尔折射率: 99.4732 cm^3
• 极化性: 38.017467 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5