N-[(5-ethylpyridin-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 502097
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-3-16-8-9-18(23-13-16)14-26(2)22(28)20-12-19(24-25-20)15-27-11-10-17-6-4-5-7-21(17)27/h4-13H,3,14-15H2,1-2H3,(H,24,25)
• InChIKey: NQBSKLQCNIHTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4255774
• LogD (pH = 7.4): 3.4708803
• Log P: 3.4744475
• 摩尔折射率: 110.2942 cm^3
• 极化性: 42.52843 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.84
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5