N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 865098
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H25N5O/c1-23(13-16-11-17(22-21-16)14-6-7-14)19(25)18(24-9-2-3-10-24)15-5-4-8-20-12-15/h4-5,8,11-12,14,18H,2-3,6-7,9-10,13H2,1H3,(H,21,22)
• InChIKey: LGFZMJLXUGFVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.068033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56055456
• LogD (pH = 7.4): 0.9439476
• Log P: 1.1665764
• 摩尔折射率: 97.5512 cm^3
• 极化性: 37.278835 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6