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

• ChemBase编号: 717982
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-3-10-23-13-18(14(2)22-23)20(25)24(17-5-6-17)12-15-4-7-19-16(11-15)8-9-21-19/h4,7-9,11,13,17,21H,3,5-6,10,12H2,1-2H3
• InChIKey: STLGBUSOVXMYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.998465
• LogD (pH = 7.4): 2.9985967
• Log P: 2.9985986
• 摩尔折射率: 110.6076 cm^3
• 极化性: 38.619717 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.69
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6