1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 585171
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cscc1)C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H27N5OS/c1-3-27-20-5-4-18(26(2)14-17-8-11-29-15-17)12-19(20)21(25-27)22(28)24-13-16-6-9-23-10-7-16/h6-11,15,18H,3-5,12-14H2,1-2H3,(H,24,28)
• InChIKey: FODWOGXSQQUOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-[methyl(3-thienylmethyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44962287
• LogD (pH = 7.4): 1.3217458
• Log P: 2.7681723
• 摩尔折射率: 128.3972 cm^3
• 极化性: 44.04937 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.15
• LOG S: -4.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6