N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 326426
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c2c1CCC2)CCc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-27(13-10-16-7-2-3-11-22-16)20-15(6-5-12-23-20)14-24-21(28)19-17-8-4-9-18(17)25-26-19/h2-3,5-7,11-12H,4,8-10,13-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: SUOBLXXELQPFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5791118
• LogD (pH = 7.4): 2.513555
• Log P: 2.5439632
• 摩尔折射率: 110.0919 cm^3
• 极化性: 40.43831 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.67
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7