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

• ChemBase编号: 529871
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(NCc1ccc(s1)Cl)CC2)Cc1ccccc1
• InChI: InChI=1S/C22H25ClN4OS/c1-2-24-22(28)21-18-12-16(25-13-17-9-11-20(23)29-17)8-10-19(18)27(26-21)14-15-6-4-3-5-7-15/h3-7,9,11,16,25H,2,8,10,12-14H2,1H3,(H,24,28)
• InChIKey: BRHJQHPCDUYAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5682434
• LogD (pH = 7.4): 3.1572797
• Log P: 4.5052767
• 摩尔折射率: 129.0082 cm^3
• 极化性: 45.04114 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -6.48
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6