N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 535505
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-12-17(2)26(24-16)15-21(5-6-21)14-23-20(27)19(18-4-3-7-22-13-18)25-8-10-28-11-9-25/h3-4,7,12-13,19H,5-6,8-11,14-15H2,1-2H3,(H,23,27)
• InChIKey: JSVFQRRKEDSXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.082758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61845773
• LogD (pH = 7.4): 0.712243
• Log P: 0.71356416
• 摩尔折射率: 118.6232 cm^3
• 极化性: 41.58287 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7