N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 323334
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H22N4O/c1-26(20-12-17-7-2-3-8-18(17)13-20)23(28)21-14-19(24-25-21)15-27-11-10-16-6-4-5-9-22(16)27/h2-11,14,20H,12-13,15H2,1H3,(H,24,25)
• InChIKey: FBYMOEHQHPIUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.57131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0409355
• LogD (pH = 7.4): 4.038129
• Log P: 4.0409746
• 摩尔折射率: 111.0659 cm^3
• 极化性: 42.79087 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4