N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

• ChemBase编号: 529587
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(sc(nn1)CC)NC(=O)C(N(Cc1n[nH]c2c1CCCC2)C)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C16H24N6OS/c1-4-14-20-21-16(24-14)17-15(23)10(2)22(3)9-13-11-7-5-6-8-12(11)18-19-13/h10H,4-9H2,1-3H3,(H,18,19)(H,17,21,23)
• InChIKey: WKXJKHOTMDAMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 10.274682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9039637
• LogD (pH = 7.4): 2.2725432
• Log P: 2.2805924
• 摩尔折射率: 98.0075 cm^3
• 极化性: 35.713646 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6