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

• ChemBase编号: 462810
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O/c1-16-12-17(2)26(24-16)15-21(7-8-21)14-23-20(27)19(25-10-3-4-11-25)18-6-5-9-22-13-18/h5-6,9,12-13,19H,3-4,7-8,10-11,14-15H2,1-2H3,(H,23,27)
• InChIKey: SZJGDVUDZMHIIL-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.164396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30308542
• LogD (pH = 7.4): 1.1499252
• Log P: 1.337862
• 摩尔折射率: 117.0897 cm^3
• 极化性: 40.884617 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.63
• LOG S: -1.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7