5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 359473
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1c(n(nc1)CC)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C20H23N7O/c1-4-27-14(2)15(10-22-27)11-25(3)20(28)18-9-16(23-24-18)12-26-13-21-17-7-5-6-8-19(17)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,24)
• InChIKey: RLROWFQWWMWZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.496614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5390426
• LogD (pH = 7.4): 1.8152964
• Log P: 1.8243835
• 摩尔折射率: 119.9568 cm^3
• 极化性: 41.09342 Å^3
• 极化表面积: 84.63 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: 0.07
• LOG S: -3.32
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6