3-cyclopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 780094
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-27(12-9-17-6-2-3-10-22-17)20-16(5-4-11-23-20)14-24-21(28)19-13-18(25-26-19)15-7-8-15/h2-6,10-11,13,15H,7-9,12,14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: ZZAQQFOIQZQNAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.252535
• LogD (pH = 7.4): 2.1850317
• Log P: 2.2175012
• 摩尔折射率: 109.4194 cm^3
• 极化性: 40.511604 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.52
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8