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

• ChemBase编号: 660343
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-2-27-20-9-8-18(25-17-6-4-3-5-7-17)14-19(20)21(26-27)22(28)24-15-16-10-12-23-13-11-16/h10-13,17-18,25H,2-9,14-15H2,1H3,(H,24,28)
• InChIKey: VBWUORATLFOXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6533517
• LogD (pH = 7.4): 0.0911078
• Log P: 2.6794796
• 摩尔折射率: 122.3983 cm^3
• 极化性: 42.440845 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 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: -5.16
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5