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

• ChemBase编号: 315547
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(c1cncs1)C
• InChI: InChI=1S/C18H18N6OS/c1-12(17-8-19-11-26-17)23(2)18(25)15-7-13(21-22-15)9-24-10-20-14-5-3-4-6-16(14)24/h3-8,10-12H,9H2,1-2H3,(H,21,22)
• InChIKey: GSULNLXQNOOWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7627761
• LogD (pH = 7.4): 2.0387132
• Log P: 2.0479615
• 摩尔折射率: 100.5664 cm^3
• 极化性: 38.545433 Å^3
• 极化表面积: 79.7 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: -0.3
• LOG S: -2.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5