5-(1H-indol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 727024
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1snnc1C
• InChI: InChI=1S/C18H18N6OS/c1-12-17(26-22-19-12)11-23(2)18(25)15-9-14(20-21-15)10-24-8-7-13-5-3-4-6-16(13)24/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: CEGVXSIQDKKTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.563887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5051646
• LogD (pH = 7.4): 2.5023103
• Log P: 2.5052052
• 摩尔折射率: 102.0047 cm^3
• 极化性: 38.500725 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: 1.17
• LOG S: -2.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5