3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase编号: 579990
• 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)Nc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)23-19(27)17-6-5-7-18(11-17)24-20(28)22-12-21(8-9-21)13-26-16(4)10-15(3)25-26/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,23,27)(H2,22,24,28)
• InChIKey: AXDFCSSUAFRJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-{[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-isopropylbenzamide
• 别名: 3-({[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}amino)-N-isopropylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.15

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.203414
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0741842
• LogD (pH = 7.4): 2.0771687
• Log P: 2.0772076
• 摩尔折射率: 122.193 cm^3
• 极化性: 41.271122 Å^3
• 极化表面积: 88.05 Å^2