1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 739985
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H21N5OS/c17-16-18-13-7-8-21(9-14(13)23-16)15(22)6-5-12-10-3-1-2-4-11(10)19-20-12/h1-9H2,(H2,17,18)(H,19,20)
• InChIKey: NYRLDRHRGNYHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 5-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.865636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5046003
• LogD (pH = 7.4): 1.5308168
• Log P: 1.5311614
• 摩尔折射率: 90.8701 cm^3
• 极化性: 33.690224 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.04
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3