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

• ChemBase编号: 362076
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(Cl)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1Cl)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H24ClN5O/c1-28-20-7-6-17(25-14-16-4-2-3-5-19(16)23)12-18(20)21(27-28)22(29)26-13-15-8-10-24-11-9-15/h2-5,8-11,17,25H,6-7,12-14H2,1H3,(H,26,29)
• InChIKey: QTDRFBNWNBTOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18453217
• LogD (pH = 7.4): 1.5212778
• Log P: 2.851919
• 摩尔折射率: 126.0529 cm^3
• 极化性: 43.583473 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: 2.76
• LOG S: -5.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6