2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 840658
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1n[nH]c2c1CCCCC2)N
• InChI: InChI=1S/C15H21N5OS/c1-2-10-13(22-15(16)18-10)14(21)17-8-12-9-6-4-3-5-7-11(9)19-20-12/h2-8H2,1H3,(H2,16,18)(H,17,21)(H,19,20)
• InChIKey: VCPGTUNXZSIVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-ethyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.155224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2948637
• LogD (pH = 7.4): 2.2970421
• Log P: 2.29707
• 摩尔折射率: 88.3102 cm^3
• 极化性: 32.303947 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.61
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4