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

• ChemBase编号: 656611
• 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)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H18N6OS/c1-2-16-22-23-17(26-16)10-19-18(25)14-9-13(20-21-14)11-24-8-7-12-5-3-4-6-15(12)24/h3-9H,2,10-11H2,1H3,(H,19,25)(H,20,21)
• InChIKey: VNVOAWXBFFJHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6641245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1004996
• LogD (pH = 7.4): 2.078353
• Log P: 2.100795
• 摩尔折射率: 102.1602 cm^3
• 极化性: 38.48986 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6