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

• ChemBase编号: 541244
• 分子式: C21H24ClN5OS
• 平均质量: 429.96616
• 单一同位素质量: 429.13900909
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H24ClN5OS/c1-2-27-18-5-3-15(24-13-16-4-6-19(22)29-16)11-17(18)20(26-27)21(28)25-12-14-7-9-23-10-8-14/h4,6-10,15,24H,2-3,5,11-13H2,1H3,(H,25,28)
• InChIKey: WNSCFPOPZUAXAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23972377
• LogD (pH = 7.4): 1.9358068
• Log P: 3.2876043
• 摩尔折射率: 126.8513 cm^3
• 极化性: 44.160873 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6