4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 465059
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C16H16N6OS/c1-10-15(24-21-20-10)16(23)19-12-5-4-6-13-11(12)9-18-22(13)14-7-2-3-8-17-14/h2-3,7-9,12H,4-6H2,1H3,(H,19,23)
• InChIKey: QCQPIRWDAOZPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.530116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8399527
• LogD (pH = 7.4): 1.8397862
• Log P: 1.8400726
• 摩尔折射率: 92.0509 cm^3
• 极化性: 33.59485 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.75
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3