5-(benzylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 594656
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-2-28-21-9-8-19(25-15-17-6-4-3-5-7-17)14-20(21)22(27-28)23(29)26-16-18-10-12-24-13-11-18/h3-7,10-13,19,25H,2,8-9,14-16H2,1H3,(H,26,29)
• InChIKey: FVGMDPRSJZGYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66958684
• LogD (pH = 7.4): 0.57508194
• Log P: 2.6046822
• 摩尔折射率: 125.9967 cm^3
• 极化性: 43.555496 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: 2.58
• LOG S: -5.22
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6