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

• ChemBase编号: 507288
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C19H18N4O2/c1-22(13-16-6-4-10-25-16)19(24)17-11-15(20-21-17)12-23-9-8-14-5-2-3-7-18(14)23/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: BPBNUVDYRXACPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.558782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7128644
• LogD (pH = 7.4): 2.7099757
• Log P: 2.7129047
• 摩尔折射率: 95.722 cm^3
• 极化性: 36.670033 Å^3
• 极化表面积: 67.06 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: 2.93
• LOG S: -4.8
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5