N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 621491
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2nn(c3c2CCCC3)C)nnc1C
• InChI: InChI=1S/C16H24N6OS/c1-4-22-11(2)18-19-16(22)24-10-9-17-15(23)14-12-7-5-6-8-13(12)21(3)20-14/h4-10H2,1-3H3,(H,17,23)
• InChIKey: HRMFVXOHRXLHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 109.8596 cm^3
• 极化性: 35.910778 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.305191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5562946
• LogD (pH = 7.4): 1.5567443
• Log P: 1.55675

Provided by Chembridge

• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.1