1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 313305
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c2c(cn1)C(NCc1ccc(N3C(=O)NCC3)cc1)CCC2)c1ncccc1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H24N6O/c29-22-24-12-13-27(22)17-9-7-16(8-10-17)14-25-19-4-3-5-20-18(19)15-26-28(20)21-6-1-2-11-23-21/h1-2,6-11,15,19,25H,3-5,12-14H2,(H,24,29)
• InChIKey: KRHDRQVHVSLDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-imidazolidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -4.78

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59148663
• LogD (pH = 7.4): 1.0385456
• Log P: 2.29194
• 摩尔折射率: 112.2335 cm^3
• 极化性: 42.47708 Å^3
• 极化表面积: 75.08 Å^2